[(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate

C20H38O3S — CID 40732297

IUPAC[(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate
SMILESCCCCCCCCCCCC[S@](=O)[C@H]1CCCC[C@@H]1OC(C)=O
InChIInChI=1S/C20H38O3S/c1-3-4-5-6-7-8-9-10-11-14-17-24(22)20-16-13-12-15-19(20)23-18(2)21/h19-20H,3-17H2,1-2H3/t19-,20-,24-/m0/s1
InChIKeyUIXJKRQTHMCKBN-SKPFHBQLSA-N
MW358.59 g/mol
LogP5.53
Rot. Bonds13

About [(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate

[(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate (PubChem CID 40732297) has the molecular formula C20H38O3S and a molecular weight of 358.59 g/mol. Its IUPAC name is [(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate
PubChem CID40732297
Molecular FormulaC20H38O3S
Molecular Weight358.59 g/mol
Exact Mass358.25
IUPAC Name[(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate
SMILESCCCCCCCCCCCC[S@](=O)[C@H]1CCCC[C@@H]1OC(C)=O
InChIInChI=1S/C20H38O3S/c1-3-4-5-6-7-8-9-10-11-14-17-24(22)20-16-13-12-15-19(20)23-18(2)21/h19-20H,3-17H2,1-2H3/t19-,20-,24-/m0/s1
InChIKeyUIXJKRQTHMCKBN-SKPFHBQLSA-N
XLogP5.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-methylsulfinylcyclohexyl] acetate
CID 145097634
(2-pentylsulfinylcycloheptyl)methanamine
CID 107766855
2-pentylsulfinyl-N-propylcyclooctan-1-amine
CID 107759026
sodium;hydride;(2-pentylcyclobutyl) acetate
CID 175295819
[(1R)-2-methoxycyclohexyl] acetate
CID 54050527
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
CID 15234651
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
(2-octadecylcyclohexyl) 2-methylprop-2-enoate
CID 141237308
[2-(2-methylprop-2-enoyloxy)cyclohexyl] decanoate
CID 71388892
[(1S,2S)-2-fluorocyclohexyl] acetate
CID 45090703
(6-acetyloxycyclodecyl) acetate
CID 539578

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate?
The IUPAC name of [(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate (CID 40732297) is [(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate.
What is the SMILES notation for [(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate?
The canonical SMILES for [(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate is CCCCCCCCCCCC[S@](=O)[C@H]1CCCC[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate?
The InChIKey is UIXJKRQTHMCKBN-SKPFHBQLSA-N. The full InChI is InChI=1S/C20H38O3S/c1-3-4-5-6-7-8-9-10-11-14-17-24(22)20-16-13-12-15-19(20)23-18(2)21/h19-20H,3-17H2,1-2H3/t19-,20-,24-/m0/s1.
What are the key properties of [(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate?
[(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate has a molecular weight of 358.59 g/mol, XLogP of 5.53, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate is sourced from PubChem (CID 40732297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).