(3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate

C12H10O4S — CID 121012601

IUPAC(3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate
SMILESCSC1=C(OC(=O)c2ccccc2)C(=O)OC1
InChIInChI=1S/C12H10O4S/c1-17-9-7-15-12(14)10(9)16-11(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyJFIWGMLGGZWSTG-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.97
Rot. Bonds3

About (3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate

(3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate (PubChem CID 121012601) has the molecular formula C12H10O4S and a molecular weight of 250.28 g/mol. Its IUPAC name is (3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate.

Molecular Properties

Compound Name(3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate
PubChem CID121012601
Molecular FormulaC12H10O4S
Molecular Weight250.28 g/mol
Exact Mass250.03
IUPAC Name(3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate
SMILESCSC1=C(OC(=O)c2ccccc2)C(=O)OC1
InChIInChI=1S/C12H10O4S/c1-17-9-7-15-12(14)10(9)16-11(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyJFIWGMLGGZWSTG-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylsulfanylpyrimidin-5-yl) benzoate
CID 144595634
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
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(4-methylsulfanylnaphthalen-1-yl) benzoate
CID 91703997
benzoyl 4-methylsulfanylbenzoate
CID 88817046
3H-2-benzofuran-1-one;benzoic acid;ethane
CID 161259561
(2-ethyl-6-oxocyclohexen-1-yl) benzoate
CID 86026938
benzenecarboperoxoic acid;propane
CID 87106834
[4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate
CID 11011163
CID 157228504
CID 157228504
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
methyl benzoate;hydrate
CID 141218240
(5-oxo-1,2-dihydropyrrol-3-yl) benzoate
CID 15270201

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate?
The IUPAC name of (3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate (CID 121012601) is (3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate.
What is the SMILES notation for (3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate?
The canonical SMILES for (3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate is CSC1=C(OC(=O)c2ccccc2)C(=O)OC1.
What is the InChIKey of (3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate?
The InChIKey is JFIWGMLGGZWSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S/c1-17-9-7-15-12(14)10(9)16-11(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of (3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate?
(3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate has a molecular weight of 250.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanyl-5-oxo-2H-furan-4-yl) benzoate is sourced from PubChem (CID 121012601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).