(2-ethylcyclohexyl) 2-phenylsulfanylacetate

C16H22O2S — CID 533053

IUPAC(2-ethylcyclohexyl) 2-phenylsulfanylacetate
SMILESCCC1CCCCC1OC(=O)CSc1ccccc1
InChIInChI=1S/C16H22O2S/c1-2-13-8-6-7-11-15(13)18-16(17)12-19-14-9-4-3-5-10-14/h3-5,9-10,13,15H,2,6-8,11-12H2,1H3
InChIKeyZPOLETLEMOLZDN-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.29
Rot. Bonds5

About (2-ethylcyclohexyl) 2-phenylsulfanylacetate

(2-ethylcyclohexyl) 2-phenylsulfanylacetate (PubChem CID 533053) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 2-phenylsulfanylacetate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 2-phenylsulfanylacetate
PubChem CID533053
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name(2-ethylcyclohexyl) 2-phenylsulfanylacetate
SMILESCCC1CCCCC1OC(=O)CSc1ccccc1
InChIInChI=1S/C16H22O2S/c1-2-13-8-6-7-11-15(13)18-16(17)12-19-14-9-4-3-5-10-14/h3-5,9-10,13,15H,2,6-8,11-12H2,1H3
InChIKeyZPOLETLEMOLZDN-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate
CID 102062862
(2-ethylcyclohexyl) 2-acetylbenzoate
CID 123724053
(2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate
CID 107018370
(2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate
CID 103889501
(2-ethylcyclohexyl) 3-sulfanylpropanoate
CID 107018376
(2-ethylcyclohexyl) 6-fluoropyridine-2-carboxylate
CID 115498887
(2-ethylcyclohexyl) 4-methylbenzoate
CID 577069
methyl 2-[cyclopentyl-(2-phenylsulfanylacetyl)amino]acetate
CID 80718069
(2-ethylcyclohexyl) 4-methoxybutanoate
CID 78885705
(2-ethylcyclohexyl) 2-amino-3-bromobenzoate
CID 63539694
2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone
CID 66143548
(2-ethylcyclohexyl) 2-amino-3-methylbenzoate
CID 63446967

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 2-phenylsulfanylacetate?
The IUPAC name of (2-ethylcyclohexyl) 2-phenylsulfanylacetate (CID 533053) is (2-ethylcyclohexyl) 2-phenylsulfanylacetate.
What is the SMILES notation for (2-ethylcyclohexyl) 2-phenylsulfanylacetate?
The canonical SMILES for (2-ethylcyclohexyl) 2-phenylsulfanylacetate is CCC1CCCCC1OC(=O)CSc1ccccc1.
What is the InChIKey of (2-ethylcyclohexyl) 2-phenylsulfanylacetate?
The InChIKey is ZPOLETLEMOLZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-2-13-8-6-7-11-15(13)18-16(17)12-19-14-9-4-3-5-10-14/h3-5,9-10,13,15H,2,6-8,11-12H2,1H3.
What are the key properties of (2-ethylcyclohexyl) 2-phenylsulfanylacetate?
(2-ethylcyclohexyl) 2-phenylsulfanylacetate has a molecular weight of 278.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 2-phenylsulfanylacetate is sourced from PubChem (CID 533053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).