(3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one

C13H16O2S — CID 102024528

IUPAC(3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one
SMILESCOc1cccc(S[C@@H]2CCCC(=O)C2)c1
InChIInChI=1S/C13H16O2S/c1-15-11-5-3-7-13(9-11)16-12-6-2-4-10(14)8-12/h3,5,7,9,12H,2,4,6,8H2,1H3/t12-/m1/s1
InChIKeyRLROTPJPGDEONY-GFCCVEGCSA-N
MW236.34 g/mol
LogP3.30
Rot. Bonds3

About (3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one

(3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one (PubChem CID 102024528) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one
PubChem CID102024528
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one
SMILESCOc1cccc(S[C@@H]2CCCC(=O)C2)c1
InChIInChI=1S/C13H16O2S/c1-15-11-5-3-7-13(9-11)16-12-6-2-4-10(14)8-12/h3,5,7,9,12H,2,4,6,8H2,1H3/t12-/m1/s1
InChIKeyRLROTPJPGDEONY-GFCCVEGCSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxyphenoxy)cyclohexan-1-one
CID 79618587
3-(3-bromophenyl)sulfanylcyclopentan-1-one
CID 64725068
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one
CID 113318582
3-(3-methoxyphenyl)cycloheptan-1-one
CID 64505032
1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene
CID 142055381
N-ethyl-3-(3-methoxyphenyl)sulfanylcyclopentan-1-amine
CID 64722463
2-(3-methoxyphenyl)sulfanylcyclohexane-1-carbonitrile
CID 43293041
1-cyclohexylsulfanyl-4-methoxybenzene
CID 13011159
7-(3-methoxyphenyl)azepan-2-one
CID 12665502
4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one
CID 117034504
2-(3-methoxyphenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64619129
(2R)-N-cyclopropyl-2-(3-methoxyphenyl)sulfanylpropanamide
CID 35041164

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one?
The IUPAC name of (3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one (CID 102024528) is (3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one.
What is the SMILES notation for (3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one?
The canonical SMILES for (3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one is COc1cccc(S[C@@H]2CCCC(=O)C2)c1.
What is the InChIKey of (3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one?
The InChIKey is RLROTPJPGDEONY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O2S/c1-15-11-5-3-7-13(9-11)16-12-6-2-4-10(14)8-12/h3,5,7,9,12H,2,4,6,8H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one?
(3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one has a molecular weight of 236.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 102024528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).