CAS
940824-78-2 Purity
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940824-78-2 Purity
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5-[(Methylthio)methyl]-2-furoic acid
CAS
94084-70-5
Catalog Number
ACM94084705
Category
Other Products
Molecular Weight
171.193680 [g/mol]
Molecular Formula
C7H8O3S
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Specification
Synonyms
ZINC02619089, CID2080981, 94084-70-5
IUPAC Name
5-(methylsulfanylmethyl)furan-2-carboxylate
SMILES
CSCC1=CC=C(O1)C(=O)O
InChI Key
XGXXQCKZGHPNSE-UHFFFAOYSA-M
Boiling Point
316ºC at 760mmHg
Flash Point
144.9ºC
Exact Mass
172.01900
H-Bond Acceptor
3
H-Bond Donor
0
What is the molecular formula of 5-[(Methylthio)methyl]-2-furoic acid?
The molecular formula is C7H8O3S.
What is the molecular weight of 5-[(Methylthio)methyl]-2-furoic acid?
The molecular weight is 172.20 g/mol.
What is the IUPAC name of 5-[(Methylthio)methyl]-2-furoic acid?
The IUPAC name is 5-(methylsulfanylmethyl)furan-2-carboxylic acid.
What is the InChI of 5-[(Methylthio)methyl]-2-furoic acid?
The InChI is InChI=1S/C7H8O3S/c1-11-4-5-2-3-6(10-5)7(8)9/h2-3H,4H2,1H3,(H,8,9).
What is the InChIKey of 5-[(Methylthio)methyl]-2-furoic acid?
The InChIKey is XGXXQCKZGHPNSE-UHFFFAOYSA-N.
What is the Canonical SMILES of 5-[(Methylthio)methyl]-2-furoic acid?
The Canonical SMILES is CSCC1=CC=C(O1)C(=O)O.
What is the XLogP3-AA value of 5-[(Methylthio)methyl]-2-furoic acid?
The XLogP3-AA value is 1.3.
How many hydrogen bond donor counts does 5-[(Methylthio)methyl]-2-furoic acid have?
It has 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts does 5-[(Methylthio)methyl]-2-furoic acid have?
It has 4 hydrogen bond acceptor counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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