1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone

C15H20O3S — CID 97160682

IUPAC1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1S[C@H]1CCCC[C@H]1O
InChIInChI=1S/C15H20O3S/c1-10(16)11-7-8-15(13(9-11)18-2)19-14-6-4-3-5-12(14)17/h7-9,12,14,17H,3-6H2,1-2H3/t12-,14+/m1/s1
InChIKeyPGOOCJRJYMIAOV-OCCSQVGLSA-N
MW280.39 g/mol
LogP3.29
Rot. Bonds4

About 1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone

1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone (PubChem CID 97160682) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone
PubChem CID97160682
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1S[C@H]1CCCC[C@H]1O
InChIInChI=1S/C15H20O3S/c1-10(16)11-7-8-15(13(9-11)18-2)19-14-6-4-3-5-12(14)17/h7-9,12,14,17H,3-6H2,1-2H3/t12-,14+/m1/s1
InChIKeyPGOOCJRJYMIAOV-OCCSQVGLSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-hydroxycyclohexyl)sulfanyl-3-methoxyphenyl]ethanone
CID 75439582
1-(3-cyclopentyl-4-methoxyphenyl)ethanone
CID 84683848
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
CID 117428990
1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone
CID 115005229
1-(3-chloro-4-cyclopentylsulfanylphenyl)ethanone
CID 63114858
1-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-3-methoxyphenyl]ethanone
CID 133421952
2-(4-acetyl-2-methoxyphenoxy)-N-cyclooctylacetamide
CID 7962262
2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid
CID 63098270
N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethoxy-N-methylbenzamide
CID 27261505
1-(3-chloro-4-cyclohexylsulfanylphenyl)ethanone
CID 55223975
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
1-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 117052432

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone (CID 97160682) is 1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1S[C@H]1CCCC[C@H]1O.
What is the InChIKey of 1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone?
The InChIKey is PGOOCJRJYMIAOV-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H20O3S/c1-10(16)11-7-8-15(13(9-11)18-2)19-14-6-4-3-5-12(14)17/h7-9,12,14,17H,3-6H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of 1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone?
1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone has a molecular weight of 280.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,2R)-2-hydroxycyclohexyl]sulfanyl-3-methoxyphenyl]ethanone is sourced from PubChem (CID 97160682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).