[(1S,2S)-2-methylsulfanylcyclohexyl] acetate

C9H16O2S — CID 15472062

IUPAC[(1S,2S)-2-methylsulfanylcyclohexyl] acetate
SMILESCS[C@H]1CCCC[C@@H]1OC(C)=O
InChIInChI=1S/C9H16O2S/c1-7(10)11-8-5-3-4-6-9(8)12-2/h8-9H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyMEFFLISAODSEHG-IUCAKERBSA-N
MW188.29 g/mol
LogP2.22
Rot. Bonds2

About [(1S,2S)-2-methylsulfanylcyclohexyl] acetate

[(1S,2S)-2-methylsulfanylcyclohexyl] acetate (PubChem CID 15472062) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is [(1S,2S)-2-methylsulfanylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-methylsulfanylcyclohexyl] acetate
PubChem CID15472062
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name[(1S,2S)-2-methylsulfanylcyclohexyl] acetate
SMILESCS[C@H]1CCCC[C@@H]1OC(C)=O
InChIInChI=1S/C9H16O2S/c1-7(10)11-8-5-3-4-6-9(8)12-2/h8-9H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyMEFFLISAODSEHG-IUCAKERBSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-methylsulfanylcyclohexyl] acetate?
The IUPAC name of [(1S,2S)-2-methylsulfanylcyclohexyl] acetate (CID 15472062) is [(1S,2S)-2-methylsulfanylcyclohexyl] acetate.
What is the SMILES notation for [(1S,2S)-2-methylsulfanylcyclohexyl] acetate?
The canonical SMILES for [(1S,2S)-2-methylsulfanylcyclohexyl] acetate is CS[C@H]1CCCC[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S)-2-methylsulfanylcyclohexyl] acetate?
The InChIKey is MEFFLISAODSEHG-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7(10)11-8-5-3-4-6-9(8)12-2/h8-9H,3-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of [(1S,2S)-2-methylsulfanylcyclohexyl] acetate?
[(1S,2S)-2-methylsulfanylcyclohexyl] acetate has a molecular weight of 188.29 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methylsulfanylcyclohexyl] acetate is sourced from PubChem (CID 15472062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).