2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one

C19H24O2S — CID 92983342

IUPAC2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1[C@H](Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C19H24O2S/c20-16-12-7-13-17(21)18(16)19(14-8-3-1-4-9-14)22-15-10-5-2-6-11-15/h2,5-6,10-11,14,19-20H,1,3-4,7-9,12-13H2/t19-/m1/s1
InChIKeyJLGZYHZHMKGONM-LJQANCHMSA-N
MW316.47 g/mol
LogP5.29
Rot. Bonds4

About 2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one

2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 92983342) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID92983342
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1[C@H](Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C19H24O2S/c20-16-12-7-13-17(21)18(16)19(14-8-3-1-4-9-14)22-15-10-5-2-6-11-15/h2,5-6,10-11,14,19-20H,1,3-4,7-9,12-13H2/t19-/m1/s1
InChIKeyJLGZYHZHMKGONM-LJQANCHMSA-N
XLogP5.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one
CID 830732
3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one
CID 171979446
3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one
CID 151243399
2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
CID 154732323
3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one
CID 101009543
3-cyclopentyl-2-phenylsulfanylbutanoate
CID 57373596
2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one
CID 171976153
(6R)-6-[phenyl(phenylsulfanyl)methyl]oxan-2-one
CID 18597523
2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one
CID 14967693
2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione
CID 171982319
cyclohexyl-(1-phenylsulfanylcyclopropyl)methanol
CID 15937221
N,N-dicyclohexyl-2-phenyl-2-phenylsulfanylacetamide
CID 4055742

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one (CID 92983342) is 2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one is O=C1CCCC(O)=C1[C@H](Sc1ccccc1)C1CCCCC1.
What is the InChIKey of 2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is JLGZYHZHMKGONM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24O2S/c20-16-12-7-13-17(21)18(16)19(14-8-3-1-4-9-14)22-15-10-5-2-6-11-15/h2,5-6,10-11,14,19-20H,1,3-4,7-9,12-13H2/t19-/m1/s1.
What are the key properties of 2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one?
2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 316.47 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 92983342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).