methyl 4-methylsulfanylcyclohexene-1-carboxylate

C9H14O2S — CID 554127

IUPACmethyl 4-methylsulfanylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(SC)CC1
InChIInChI=1S/C9H14O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3,8H,4-6H2,1-2H3
InChIKeyDRQPCXCSRSGVJW-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.00
Rot. Bonds2

About methyl 4-methylsulfanylcyclohexene-1-carboxylate

methyl 4-methylsulfanylcyclohexene-1-carboxylate (PubChem CID 554127) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is methyl 4-methylsulfanylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylsulfanylcyclohexene-1-carboxylate
PubChem CID554127
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Namemethyl 4-methylsulfanylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(SC)CC1
InChIInChI=1S/C9H14O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3,8H,4-6H2,1-2H3
InChIKeyDRQPCXCSRSGVJW-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanylcyclohexene-1-carboxylate?
The IUPAC name of methyl 4-methylsulfanylcyclohexene-1-carboxylate (CID 554127) is methyl 4-methylsulfanylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-methylsulfanylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-methylsulfanylcyclohexene-1-carboxylate is COC(=O)C1=CCC(SC)CC1.
What is the InChIKey of methyl 4-methylsulfanylcyclohexene-1-carboxylate?
The InChIKey is DRQPCXCSRSGVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3,8H,4-6H2,1-2H3.
What are the key properties of methyl 4-methylsulfanylcyclohexene-1-carboxylate?
methyl 4-methylsulfanylcyclohexene-1-carboxylate has a molecular weight of 186.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanylcyclohexene-1-carboxylate is sourced from PubChem (CID 554127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).