methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate

C14H16O2S — CID 134980320

IUPACmethyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC=C[C@H]1Sc1ccccc1
InChIInChI=1S/C14H16O2S/c1-16-14(15)12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-4,6-8,10,12-13H,5,9H2,1H3/t12-,13-/m1/s1
InChIKeyGEMUNLWFNWXREQ-CHWSQXEVSA-N
MW248.35 g/mol
LogP3.29
Rot. Bonds3

About methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate

methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate (PubChem CID 134980320) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
PubChem CID134980320
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Namemethyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC=C[C@H]1Sc1ccccc1
InChIInChI=1S/C14H16O2S/c1-16-14(15)12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-4,6-8,10,12-13H,5,9H2,1H3/t12-,13-/m1/s1
InChIKeyGEMUNLWFNWXREQ-CHWSQXEVSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

17277-58-6
CID 123375
3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(benzylthio)-2-methylpropionate
CID 220029
Methyl 3-(phenylthio)isobutyrate
CID 94772
2-Phenylsulfanylhexanoic acid
CID 15555176
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Propanoic acid, 3-[(4-methylphenyl)thio]-, methyl ester
CID 10798513

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate (CID 134980320) is methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CCC=C[C@H]1Sc1ccccc1.
What is the InChIKey of methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The InChIKey is GEMUNLWFNWXREQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H16O2S/c1-16-14(15)12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-4,6-8,10,12-13H,5,9H2,1H3/t12-,13-/m1/s1.
What are the key properties of methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate?
methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate has a molecular weight of 248.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134980320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).