3-(4-methylphenyl)sulfanylpyran-2-one

C12H10O2S — CID 13415710

IUPAC3-(4-methylphenyl)sulfanylpyran-2-one
SMILESCc1ccc(Sc2cccoc2=O)cc1
InChIInChI=1S/C12H10O2S/c1-9-4-6-10(7-5-9)15-11-3-2-8-14-12(11)13/h2-8H,1H3
InChIKeyIZICAEXDHASJRN-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.10
Rot. Bonds2

About 3-(4-methylphenyl)sulfanylpyran-2-one

3-(4-methylphenyl)sulfanylpyran-2-one (PubChem CID 13415710) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanylpyran-2-one
PubChem CID13415710
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Name3-(4-methylphenyl)sulfanylpyran-2-one
SMILESCc1ccc(Sc2cccoc2=O)cc1
InChIInChI=1S/C12H10O2S/c1-9-4-6-10(7-5-9)15-11-3-2-8-14-12(11)13/h2-8H,1H3
InChIKeyIZICAEXDHASJRN-UHFFFAOYSA-N
XLogP3.10
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-3-(4-(methylsulfanyl)phenyl)prop-2-enoic acid
CID 735858
ethyl (2E)-2-cyano-3-[4-(methylthio)phenyl]acrylate
CID 5716713
Methyl (2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoate
CID 12388112
Ethyl 2-(4-methylphenyl)sulfonylprop-2-enoate
CID 10753435
ethyl (E)-4-benzylsulfanylbut-2-enoate
CID 12155113
Ethyl (4-methylphenyl)sulfanylformate
CID 15488638
Methyl 3-ethoxy-2-((4-methylphenyl)sulfonyl)acrylate
CID 3005099
14738-27-3
CID 271492
methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate
CID 71812511
methyl (Z)-3-phenyl-2-phenylsulfanylprop-2-enoate
CID 12256077
methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate
CID 13109455
3-[(4-Methylphenyl)sulfinyl]-2(5H)-furanone
CID 13610772

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanylpyran-2-one?
The IUPAC name of 3-(4-methylphenyl)sulfanylpyran-2-one (CID 13415710) is 3-(4-methylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 3-(4-methylphenyl)sulfanylpyran-2-one is Cc1ccc(Sc2cccoc2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanylpyran-2-one?
The InChIKey is IZICAEXDHASJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c1-9-4-6-10(7-5-9)15-11-3-2-8-14-12(11)13/h2-8H,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanylpyran-2-one?
3-(4-methylphenyl)sulfanylpyran-2-one has a molecular weight of 218.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 13415710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).