4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one

C16H16O2S — CID 139679363

IUPAC4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one
SMILESCC(=O)CC(Sc1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-12(17)11-16(13-5-3-2-4-6-13)19-15-9-7-14(18)8-10-15/h2-10,16,18H,11H2,1H3
InChIKeyQBWDSCOPWMVCIP-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.20
Rot. Bonds5

About 4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one

4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one (PubChem CID 139679363) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one
PubChem CID139679363
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one
SMILESCC(=O)CC(Sc1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-12(17)11-16(13-5-3-2-4-6-13)19-15-9-7-14(18)8-10-15/h2-10,16,18H,11H2,1H3
InChIKeyQBWDSCOPWMVCIP-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one?
The IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one (CID 139679363) is 4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one is CC(=O)CC(Sc1ccc(O)cc1)c1ccccc1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one?
The InChIKey is QBWDSCOPWMVCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-12(17)11-16(13-5-3-2-4-6-13)19-15-9-7-14(18)8-10-15/h2-10,16,18H,11H2,1H3.
What are the key properties of 4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one?
4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one has a molecular weight of 272.37 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one is sourced from PubChem (CID 139679363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).