(2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate

C16H22O2S — CID 107018370

IUPAC(2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate
SMILESCCC1CCCCC1OC(=O)Cc1ccc(S)cc1
InChIInChI=1S/C16H22O2S/c1-2-13-5-3-4-6-15(13)18-16(17)11-12-7-9-14(19)10-8-12/h7-10,13,15,19H,2-6,11H2,1H3
InChIKeyOPMJPNNTPULJLK-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.03
Rot. Bonds4

About (2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate

(2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate (PubChem CID 107018370) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate
PubChem CID107018370
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name(2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate
SMILESCCC1CCCCC1OC(=O)Cc1ccc(S)cc1
InChIInChI=1S/C16H22O2S/c1-2-13-5-3-4-6-15(13)18-16(17)11-12-7-9-14(19)10-8-12/h7-10,13,15,19H,2-6,11H2,1H3
InChIKeyOPMJPNNTPULJLK-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate?
The IUPAC name of (2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate (CID 107018370) is (2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate.
What is the SMILES notation for (2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate?
The canonical SMILES for (2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate is CCC1CCCCC1OC(=O)Cc1ccc(S)cc1.
What is the InChIKey of (2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate?
The InChIKey is OPMJPNNTPULJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-2-13-5-3-4-6-15(13)18-16(17)11-12-7-9-14(19)10-8-12/h7-10,13,15,19H,2-6,11H2,1H3.
What are the key properties of (2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate?
(2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate has a molecular weight of 278.42 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate is sourced from PubChem (CID 107018370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).