[(2S)-2-methylsulfinylcyclohexyl] acetate

C9H16O3S — CID 145097634

IUPAC[(2S)-2-methylsulfinylcyclohexyl] acetate
SMILESCC(=O)OC1CCCC[C@@H]1S(C)=O
InChIInChI=1S/C9H16O3S/c1-7(10)12-8-5-3-4-6-9(8)13(2)11/h8-9H,3-6H2,1-2H3/t8?,9-,13?/m0/s1
InChIKeyGFDNNNARGOAYPV-JVVWGOMOSA-N
MW204.29 g/mol
LogP1.24
Rot. Bonds2

About [(2S)-2-methylsulfinylcyclohexyl] acetate

[(2S)-2-methylsulfinylcyclohexyl] acetate (PubChem CID 145097634) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is [(2S)-2-methylsulfinylcyclohexyl] acetate.

Molecular Properties

Compound Name[(2S)-2-methylsulfinylcyclohexyl] acetate
PubChem CID145097634
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name[(2S)-2-methylsulfinylcyclohexyl] acetate
SMILESCC(=O)OC1CCCC[C@@H]1S(C)=O
InChIInChI=1S/C9H16O3S/c1-7(10)12-8-5-3-4-6-9(8)13(2)11/h8-9H,3-6H2,1-2H3/t8?,9-,13?/m0/s1
InChIKeyGFDNNNARGOAYPV-JVVWGOMOSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate
CID 40732297
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1R)-2-methoxycyclohexyl] acetate
CID 54050527
[(1S,2S)-2-fluorocyclohexyl] acetate
CID 45090703
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 66824801
(6-acetyloxycyclodecyl) acetate
CID 539578
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
cycloheptadecyl acetate
CID 57215828
[(1R,2R)-2-propan-2-ylcyclopentyl] acetate
CID 158589886
trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate
CID 101255181
[(1R,2S)-2-(3-hydroxypropyl)cyclohexyl] acetate
CID 15183497

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylsulfinylcyclohexyl] acetate?
The IUPAC name of [(2S)-2-methylsulfinylcyclohexyl] acetate (CID 145097634) is [(2S)-2-methylsulfinylcyclohexyl] acetate.
What is the SMILES notation for [(2S)-2-methylsulfinylcyclohexyl] acetate?
The canonical SMILES for [(2S)-2-methylsulfinylcyclohexyl] acetate is CC(=O)OC1CCCC[C@@H]1S(C)=O.
What is the InChIKey of [(2S)-2-methylsulfinylcyclohexyl] acetate?
The InChIKey is GFDNNNARGOAYPV-JVVWGOMOSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(10)12-8-5-3-4-6-9(8)13(2)11/h8-9H,3-6H2,1-2H3/t8?,9-,13?/m0/s1.
What are the key properties of [(2S)-2-methylsulfinylcyclohexyl] acetate?
[(2S)-2-methylsulfinylcyclohexyl] acetate has a molecular weight of 204.29 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylsulfinylcyclohexyl] acetate is sourced from PubChem (CID 145097634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).