cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one

C13H16O2S — CID 71500750

IUPACcis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one
SMILESO=C1CC[C@@H](O)[C@@H](SCc2ccccc2)C1
InChIInChI=1S/C13H16O2S/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-5,12-13,15H,6-9H2/t12-,13+/m1/s1
InChIKeyQIZNJQLWXLZPPH-OLZOCXBDSA-N
MW236.34 g/mol
LogP2.40
Rot. Bonds3

About cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one

cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one (PubChem CID 71500750) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one
PubChem CID71500750
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namecis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one
SMILESO=C1CC[C@@H](O)[C@@H](SCc2ccccc2)C1
InChIInChI=1S/C13H16O2S/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-5,12-13,15H,6-9H2/t12-,13+/m1/s1
InChIKeyQIZNJQLWXLZPPH-OLZOCXBDSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Benzylsulfonyl)cyclohexan-1-ol
CID 2725945
3-Hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 118708955
beta-(S-Benzylmercapto)-beta,beta-cyclopentamethylenepropionic acid
CID 193933
(1S,2S)-2-(benzylsulfanyl)cyclohexan-1-ol
CID 11831041
trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol
CID 10987858
2-Benzylsulfanylcyclohexan-1-ol
CID 13511617
S-[(1R,2R)-2-hydroxycyclohexyl] benzenecarbothioate
CID 16093539
2-Phenethyl 2-hydroxyethyl sulfide
CID 129762739
6-(Benzylsulfanyl)-6-oxohexanoic acid
CID 227271
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 10956476
Cyclohexanone, 3-[(phenylmethyl)thio]-
CID 11218295

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one?
The IUPAC name of cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one (CID 71500750) is cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one.
What is the SMILES notation for cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one?
The canonical SMILES for cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one is O=C1CC[C@@H](O)[C@@H](SCc2ccccc2)C1.
What is the InChIKey of cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one?
The InChIKey is QIZNJQLWXLZPPH-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H16O2S/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-5,12-13,15H,6-9H2/t12-,13+/m1/s1.
What are the key properties of cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one?
cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one has a molecular weight of 236.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one is sourced from PubChem (CID 71500750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).