3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one

C15H18O2S — CID 151243399

IUPAC3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one
SMILESCC(CC1=C(O)CCCC1=O)Sc1ccccc1
InChIInChI=1S/C15H18O2S/c1-11(18-12-6-3-2-4-7-12)10-13-14(16)8-5-9-15(13)17/h2-4,6-7,11,16H,5,8-10H2,1H3
InChIKeyNQUFBSGAMKAQSV-UHFFFAOYSA-N
MW262.37 g/mol
LogP4.12
Rot. Bonds4

About 3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one

3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one (PubChem CID 151243399) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one
PubChem CID151243399
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one
SMILESCC(CC1=C(O)CCCC1=O)Sc1ccccc1
InChIInChI=1S/C15H18O2S/c1-11(18-12-6-3-2-4-7-12)10-13-14(16)8-5-9-15(13)17/h2-4,6-7,11,16H,5,8-10H2,1H3
InChIKeyNQUFBSGAMKAQSV-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one
CID 171979446
2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one
CID 92983342
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
5-phenylsulfanylhexan-3-one
CID 11275800
3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one
CID 98167724
2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one
CID 140983860
3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one
CID 830732
methyl 3-phenylsulfanylbutanoate
CID 10750953
2-phenylsulfanylpropyl acetate
CID 15563434
2-methyl-4-phenylsulfanyl-2-(propan-2-ylamino)pentan-1-ol
CID 64818850
3-phenylsulfanylbutanehydrazide
CID 63582257

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one (CID 151243399) is 3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one is CC(CC1=C(O)CCCC1=O)Sc1ccccc1.
What is the InChIKey of 3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one?
The InChIKey is NQUFBSGAMKAQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-11(18-12-6-3-2-4-7-12)10-13-14(16)8-5-9-15(13)17/h2-4,6-7,11,16H,5,8-10H2,1H3.
What are the key properties of 3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one?
3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one has a molecular weight of 262.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one is sourced from PubChem (CID 151243399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).