methyl 3-phenylsulfanylcyclohexene-1-carboxylate

C14H16O2S — CID 90238414

IUPACmethyl 3-phenylsulfanylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(Sc2ccccc2)CCC1
InChIInChI=1S/C14H16O2S/c1-16-14(15)11-6-5-9-13(10-11)17-12-7-3-2-4-8-12/h2-4,7-8,10,13H,5-6,9H2,1H3
InChIKeyHGTPFHBWHYNVEL-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.43
Rot. Bonds3

About methyl 3-phenylsulfanylcyclohexene-1-carboxylate

methyl 3-phenylsulfanylcyclohexene-1-carboxylate (PubChem CID 90238414) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is methyl 3-phenylsulfanylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenylsulfanylcyclohexene-1-carboxylate
PubChem CID90238414
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Namemethyl 3-phenylsulfanylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(Sc2ccccc2)CCC1
InChIInChI=1S/C14H16O2S/c1-16-14(15)11-6-5-9-13(10-11)17-12-7-3-2-4-8-12/h2-4,7-8,10,13H,5-6,9H2,1H3
InChIKeyHGTPFHBWHYNVEL-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylsulfanylcyclohexene-1-carboxylate?
The IUPAC name of methyl 3-phenylsulfanylcyclohexene-1-carboxylate (CID 90238414) is methyl 3-phenylsulfanylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3-phenylsulfanylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 3-phenylsulfanylcyclohexene-1-carboxylate is COC(=O)C1=CC(Sc2ccccc2)CCC1.
What is the InChIKey of methyl 3-phenylsulfanylcyclohexene-1-carboxylate?
The InChIKey is HGTPFHBWHYNVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-16-14(15)11-6-5-9-13(10-11)17-12-7-3-2-4-8-12/h2-4,7-8,10,13H,5-6,9H2,1H3.
What are the key properties of methyl 3-phenylsulfanylcyclohexene-1-carboxylate?
methyl 3-phenylsulfanylcyclohexene-1-carboxylate has a molecular weight of 248.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylsulfanylcyclohexene-1-carboxylate is sourced from PubChem (CID 90238414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).