(3,5-dimethylcyclohexyl) 2-sulfanylbenzoate

C15H20O2S — CID 107018891

IUPAC(3,5-dimethylcyclohexyl) 2-sulfanylbenzoate
SMILESCC1CC(C)CC(OC(=O)c2ccccc2S)C1
InChIInChI=1S/C15H20O2S/c1-10-7-11(2)9-12(8-10)17-15(16)13-5-3-4-6-14(13)18/h3-6,10-12,18H,7-9H2,1-2H3
InChIKeyBOEMHBFTBLWJSI-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.96
Rot. Bonds2

About (3,5-dimethylcyclohexyl) 2-sulfanylbenzoate

(3,5-dimethylcyclohexyl) 2-sulfanylbenzoate (PubChem CID 107018891) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 2-sulfanylbenzoate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 2-sulfanylbenzoate
PubChem CID107018891
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name(3,5-dimethylcyclohexyl) 2-sulfanylbenzoate
SMILESCC1CC(C)CC(OC(=O)c2ccccc2S)C1
InChIInChI=1S/C15H20O2S/c1-10-7-11(2)9-12(8-10)17-15(16)13-5-3-4-6-14(13)18/h3-6,10-12,18H,7-9H2,1-2H3
InChIKeyBOEMHBFTBLWJSI-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.96
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 (3,5-dimethylcyclohexyl) 2-sulfanylbenzoate?
The IUPAC name of (3,5-dimethylcyclohexyl) 2-sulfanylbenzoate (CID 107018891) is (3,5-dimethylcyclohexyl) 2-sulfanylbenzoate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 2-sulfanylbenzoate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 2-sulfanylbenzoate is CC1CC(C)CC(OC(=O)c2ccccc2S)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 2-sulfanylbenzoate?
The InChIKey is BOEMHBFTBLWJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-10-7-11(2)9-12(8-10)17-15(16)13-5-3-4-6-14(13)18/h3-6,10-12,18H,7-9H2,1-2H3.
What are the key properties of (3,5-dimethylcyclohexyl) 2-sulfanylbenzoate?
(3,5-dimethylcyclohexyl) 2-sulfanylbenzoate has a molecular weight of 264.39 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 2-sulfanylbenzoate is sourced from PubChem (CID 107018891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).