[(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate

C17H23ClO2S — CID 7035836

IUPAC[(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate
SMILESCCCCS[C@@H]1CCCC[C@@H]1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO2S/c1-2-3-12-21-16-7-5-4-6-15(16)20-17(19)13-8-10-14(18)11-9-13/h8-11,15-16H,2-7,12H2,1H3/t15-,16+/m0/s1
InChIKeyAPXUIYCXVCMYTJ-JKSUJKDBSA-N
MW326.89 g/mol
LogP5.34
Rot. Bonds6

About [(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate

[(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate (PubChem CID 7035836) has the molecular formula C17H23ClO2S and a molecular weight of 326.89 g/mol. Its IUPAC name is [(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate
PubChem CID7035836
Molecular FormulaC17H23ClO2S
Molecular Weight326.89 g/mol
Exact Mass326.11
IUPAC Name[(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate
SMILESCCCCS[C@@H]1CCCC[C@@H]1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO2S/c1-2-3-12-21-16-7-5-4-6-15(16)20-17(19)13-8-10-14(18)11-9-13/h8-11,15-16H,2-7,12H2,1H3/t15-,16+/m0/s1
InChIKeyAPXUIYCXVCMYTJ-JKSUJKDBSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.89
LogP ≤ 55.34
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,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate
CID 102598435
(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884576
(2-ethylcyclohexyl) 4-methylbenzoate
CID 577069
[3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate
CID 134092723
[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate
CID 90679033
(2-butylsulfanylcyclohexyl) 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate;hydrochloride
CID 52993615
(2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
CID 86975743
(3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate
CID 14368004
[(1S,2S)-2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate
CID 1240784
[2-[(4-chlorophenyl)methylsulfanyl]cyclohexyl] 3-piperidin-1-ylpropanoate;hydrochloride
CID 146051319
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740373

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate?
The IUPAC name of [(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate (CID 7035836) is [(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate.
What is the SMILES notation for [(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate?
The canonical SMILES for [(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate is CCCCS[C@@H]1CCCC[C@@H]1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate?
The InChIKey is APXUIYCXVCMYTJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H23ClO2S/c1-2-3-12-21-16-7-5-4-6-15(16)20-17(19)13-8-10-14(18)11-9-13/h8-11,15-16H,2-7,12H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate?
[(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate has a molecular weight of 326.89 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-butylsulfanylcyclohexyl] 4-chlorobenzoate is sourced from PubChem (CID 7035836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).