methyl 4-methylsulfanylcyclohexane-1-carboxylate

C9H16O2S — CID 118207849

IUPACmethyl 4-methylsulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(SC)CC1
InChIInChI=1S/C9H16O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h7-8H,3-6H2,1-2H3
InChIKeyCDIYVKDYILIZND-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.08
Rot. Bonds2

About methyl 4-methylsulfanylcyclohexane-1-carboxylate

methyl 4-methylsulfanylcyclohexane-1-carboxylate (PubChem CID 118207849) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is methyl 4-methylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylsulfanylcyclohexane-1-carboxylate
PubChem CID118207849
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namemethyl 4-methylsulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(SC)CC1
InChIInChI=1S/C9H16O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h7-8H,3-6H2,1-2H3
InChIKeyCDIYVKDYILIZND-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-methylsulfanylcyclohexane-1-carboxylate (CID 118207849) is methyl 4-methylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-methylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-methylsulfanylcyclohexane-1-carboxylate is COC(=O)C1CCC(SC)CC1.
What is the InChIKey of methyl 4-methylsulfanylcyclohexane-1-carboxylate?
The InChIKey is CDIYVKDYILIZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 4-methylsulfanylcyclohexane-1-carboxylate?
methyl 4-methylsulfanylcyclohexane-1-carboxylate has a molecular weight of 188.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 118207849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).