(2-benzylsulfanylcyclohexyl) acetate

C15H20O2S — CID 135044690

IUPAC(2-benzylsulfanylcyclohexyl) acetate
SMILESCC(=O)OC1CCCCC1SCc1ccccc1
InChIInChI=1S/C15H20O2S/c1-12(16)17-14-9-5-6-10-15(14)18-11-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-11H2,1H3
InChIKeyRLUQCRTWZIIWRY-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.79
Rot. Bonds4

About (2-benzylsulfanylcyclohexyl) acetate

(2-benzylsulfanylcyclohexyl) acetate (PubChem CID 135044690) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is (2-benzylsulfanylcyclohexyl) acetate.

Molecular Properties

Compound Name(2-benzylsulfanylcyclohexyl) acetate
PubChem CID135044690
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name(2-benzylsulfanylcyclohexyl) acetate
SMILESCC(=O)OC1CCCCC1SCc1ccccc1
InChIInChI=1S/C15H20O2S/c1-12(16)17-14-9-5-6-10-15(14)18-11-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-11H2,1H3
InChIKeyRLUQCRTWZIIWRY-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-(benzylthio)propionate
CID 220052
Methyl (benzylthio)acetate
CID 562502
Ethyl 2-benzyl-1,3-dithiane-2-carboxylate
CID 303709
Propanoic acid, 2-methyl-2-[(phenylthioxomethyl)thio]-, ethyl ester
CID 9900072
Methyl 3-(benzylthio)-2-methylpropionate
CID 220029
Ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate
CID 14742986
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
Ethyl 2-(Benzylsulfanyl)acetate
CID 3344750
beta-D-Glucopyranoside, phenylmethyl 1-thio-, tetraacetate
CID 259720
Methyl diphenylmethylmercaptoacetate
CID 11231102
(1S,2S)-2-(benzylsulfanyl)cyclohexan-1-ol
CID 11831041
2,3-Bis(sulfanyl)propyl 2-benzylsulfanylacetate
CID 474245

Frequently Asked Questions

What is the IUPAC name of (2-benzylsulfanylcyclohexyl) acetate?
The IUPAC name of (2-benzylsulfanylcyclohexyl) acetate (CID 135044690) is (2-benzylsulfanylcyclohexyl) acetate.
What is the SMILES notation for (2-benzylsulfanylcyclohexyl) acetate?
The canonical SMILES for (2-benzylsulfanylcyclohexyl) acetate is CC(=O)OC1CCCCC1SCc1ccccc1.
What is the InChIKey of (2-benzylsulfanylcyclohexyl) acetate?
The InChIKey is RLUQCRTWZIIWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-12(16)17-14-9-5-6-10-15(14)18-11-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-11H2,1H3.
What are the key properties of (2-benzylsulfanylcyclohexyl) acetate?
(2-benzylsulfanylcyclohexyl) acetate has a molecular weight of 264.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylsulfanylcyclohexyl) acetate is sourced from PubChem (CID 135044690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).