(2-cyclohexylsulfanylphenyl) acetate

C14H18O2S — CID 10514848

IUPAC(2-cyclohexylsulfanylphenyl) acetate
SMILESCC(=O)Oc1ccccc1SC1CCCCC1
InChIInChI=1S/C14H18O2S/c1-11(15)16-13-9-5-6-10-14(13)17-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3
InChIKeyXOKJQJFXMVCDCE-UHFFFAOYSA-N
MW250.36 g/mol
LogP4.04
Rot. Bonds3

About (2-cyclohexylsulfanylphenyl) acetate

(2-cyclohexylsulfanylphenyl) acetate (PubChem CID 10514848) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (2-cyclohexylsulfanylphenyl) acetate.

Molecular Properties

Compound Name(2-cyclohexylsulfanylphenyl) acetate
PubChem CID10514848
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(2-cyclohexylsulfanylphenyl) acetate
SMILESCC(=O)Oc1ccccc1SC1CCCCC1
InChIInChI=1S/C14H18O2S/c1-11(15)16-13-9-5-6-10-14(13)17-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3
InChIKeyXOKJQJFXMVCDCE-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(fluorodisulfanyl)phenyl] acetate
CID 143562973
1-(2-cyclobutylsulfanylphenyl)propan-2-one
CID 84686139
(2-cyclobutylphenyl) acetate
CID 176943294
[2-(2-cyclohexylethynyl)phenyl] acetate
CID 57017537
2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 54081402
[2-(2-fluorophenyl)sulfanylphenyl] acetate
CID 20513500
(2-chlorophenyl)sulfanylcyclooctane
CID 122214849
2-(2-methoxyphenyl)sulfanylcycloheptane-1-carboxylic acid
CID 63098270
methyl 4-(2-cyclohexylsulfanylphenyl)piperazine-1-carboxylate
CID 11823846
methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626
2-(2-methoxyphenyl)sulfanylcycloheptan-1-amine
CID 64628119
N-(2-cyclopentylsulfanylphenyl)-5-fluoro-2-methoxybenzamide
CID 55615222

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexylsulfanylphenyl) acetate?
The IUPAC name of (2-cyclohexylsulfanylphenyl) acetate (CID 10514848) is (2-cyclohexylsulfanylphenyl) acetate.
What is the SMILES notation for (2-cyclohexylsulfanylphenyl) acetate?
The canonical SMILES for (2-cyclohexylsulfanylphenyl) acetate is CC(=O)Oc1ccccc1SC1CCCCC1.
What is the InChIKey of (2-cyclohexylsulfanylphenyl) acetate?
The InChIKey is XOKJQJFXMVCDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-11(15)16-13-9-5-6-10-14(13)17-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3.
What are the key properties of (2-cyclohexylsulfanylphenyl) acetate?
(2-cyclohexylsulfanylphenyl) acetate has a molecular weight of 250.36 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexylsulfanylphenyl) acetate is sourced from PubChem (CID 10514848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).