methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate

C11H20O2S — CID 58815101

IUPACmethyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CCSC)CCCCC1
InChIInChI=1S/C11H20O2S/c1-13-10(12)11(8-9-14-2)6-4-3-5-7-11/h3-9H2,1-2H3
InChIKeyDNWAGRMUZURGJN-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.86
Rot. Bonds4

About methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate

methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate (PubChem CID 58815101) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate
PubChem CID58815101
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Namemethyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CCSC)CCCCC1
InChIInChI=1S/C11H20O2S/c1-13-10(12)11(8-9-14-2)6-4-3-5-7-11/h3-9H2,1-2H3
InChIKeyDNWAGRMUZURGJN-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate (CID 58815101) is methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate is COC(=O)C1(CCSC)CCCCC1.
What is the InChIKey of methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate?
The InChIKey is DNWAGRMUZURGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-13-10(12)11(8-9-14-2)6-4-3-5-7-11/h3-9H2,1-2H3.
What are the key properties of methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate?
methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate has a molecular weight of 216.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58815101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).