cyclohexylmethyl 2-(4-sulfanylphenyl)acetate

C15H20O2S — CID 107018726

IUPACcyclohexylmethyl 2-(4-sulfanylphenyl)acetate
SMILESO=C(Cc1ccc(S)cc1)OCC1CCCCC1
InChIInChI=1S/C15H20O2S/c16-15(10-12-6-8-14(18)9-7-12)17-11-13-4-2-1-3-5-13/h6-9,13,18H,1-5,10-11H2
InChIKeyBFKHLLNVKQDMRV-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.64
Rot. Bonds4

About cyclohexylmethyl 2-(4-sulfanylphenyl)acetate

cyclohexylmethyl 2-(4-sulfanylphenyl)acetate (PubChem CID 107018726) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is cyclohexylmethyl 2-(4-sulfanylphenyl)acetate.

Molecular Properties

Compound Namecyclohexylmethyl 2-(4-sulfanylphenyl)acetate
PubChem CID107018726
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Namecyclohexylmethyl 2-(4-sulfanylphenyl)acetate
SMILESO=C(Cc1ccc(S)cc1)OCC1CCCCC1
InChIInChI=1S/C15H20O2S/c16-15(10-12-6-8-14(18)9-7-12)17-11-13-4-2-1-3-5-13/h6-9,13,18H,1-5,10-11H2
InChIKeyBFKHLLNVKQDMRV-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexylmethyl 2-(4-aminophenyl)acetate
CID 61321508
2-[2-(4-sulfanylphenyl)acetyl]oxyethyl 2-(4-sulfanylphenyl)acetate
CID 158542822
cyclohexylmethyl 3-(4-aminophenyl)propanoate
CID 61314323
cyclohexylmethyl 4-[2-(4-methoxyphenyl)acetyl]oxybenzoate
CID 130473799
(2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate
CID 107018370
cyclopentylmethyl 2-chloro-5-sulfanylbenzoate
CID 107018905
cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 66961511
3-(cyclohexylmethoxy)-3-oxopropanoic acid
CID 19378623
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-phenylacetate
CID 55319435
N-cyclobutyl-2-(4-sulfanylphenyl)acetamide
CID 107028316
cyclohexylmethyl 4-(2-aminoethyl)benzoate
CID 55068002
3-methoxypropyl 2-(4-sulfanylphenyl)acetate
CID 107018241

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2-(4-sulfanylphenyl)acetate?
The IUPAC name of cyclohexylmethyl 2-(4-sulfanylphenyl)acetate (CID 107018726) is cyclohexylmethyl 2-(4-sulfanylphenyl)acetate.
What is the SMILES notation for cyclohexylmethyl 2-(4-sulfanylphenyl)acetate?
The canonical SMILES for cyclohexylmethyl 2-(4-sulfanylphenyl)acetate is O=C(Cc1ccc(S)cc1)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 2-(4-sulfanylphenyl)acetate?
The InChIKey is BFKHLLNVKQDMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c16-15(10-12-6-8-14(18)9-7-12)17-11-13-4-2-1-3-5-13/h6-9,13,18H,1-5,10-11H2.
What are the key properties of cyclohexylmethyl 2-(4-sulfanylphenyl)acetate?
cyclohexylmethyl 2-(4-sulfanylphenyl)acetate has a molecular weight of 264.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2-(4-sulfanylphenyl)acetate is sourced from PubChem (CID 107018726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).