4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one

C15H20O2S — CID 86099453

IUPAC4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one
SMILESCC(=O)CC(O)C1(Sc2ccccc2)CCCC1
InChIInChI=1S/C15H20O2S/c1-12(16)11-14(17)15(9-5-6-10-15)18-13-7-3-2-4-8-13/h2-4,7-8,14,17H,5-6,9-11H2,1H3
InChIKeyRZJQZINOGSYNFC-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.43
Rot. Bonds5

About 4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one

4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one (PubChem CID 86099453) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one
PubChem CID86099453
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one
SMILESCC(=O)CC(O)C1(Sc2ccccc2)CCCC1
InChIInChI=1S/C15H20O2S/c1-12(16)11-14(17)15(9-5-6-10-15)18-13-7-3-2-4-8-13/h2-4,7-8,14,17H,5-6,9-11H2,1H3
InChIKeyRZJQZINOGSYNFC-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate
CID 11111514
4-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)butan-1-ol
CID 15456612
cyclohexyl-(1-phenylsulfanylcyclopropyl)methanol
CID 15937221
2-(1-phenylsulfanylcyclobutyl)acetic acid
CID 66745606
(1-phenylsulfanylcyclopropyl) acetate
CID 10954773
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea
CID 111506198
2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid
CID 65142377
ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate
CID 11208149
4-(1-nitrocyclohexyl)-4-phenylbutan-2-one
CID 71361519
4-(1-ethoxyethoxy)-1-(4-phenylsulfanylthian-4-yl)butan-1-ol
CID 100947724
1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
CID 61344926

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one?
The IUPAC name of 4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one (CID 86099453) is 4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one.
What is the SMILES notation for 4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one?
The canonical SMILES for 4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one is CC(=O)CC(O)C1(Sc2ccccc2)CCCC1.
What is the InChIKey of 4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one?
The InChIKey is RZJQZINOGSYNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-12(16)11-14(17)15(9-5-6-10-15)18-13-7-3-2-4-8-13/h2-4,7-8,14,17H,5-6,9-11H2,1H3.
What are the key properties of 4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one?
4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one has a molecular weight of 264.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one is sourced from PubChem (CID 86099453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).