ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate

C16H20O2S — CID 90367073

IUPACethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(Sc2ccccc2)CC=C[C@@H](C)C1
InChIInChI=1S/C16H20O2S/c1-3-18-15(17)16(11-7-8-13(2)12-16)19-14-9-5-4-6-10-14/h4-10,13H,3,11-12H2,1-2H3/t13-,16?/m1/s1
InChIKeyFERRSOVVTSUYIO-JBZHPUCOSA-N
MW276.40 g/mol
LogP4.07
Rot. Bonds4

About ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate

ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate (PubChem CID 90367073) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate
PubChem CID90367073
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Nameethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(Sc2ccccc2)CC=C[C@@H](C)C1
InChIInChI=1S/C16H20O2S/c1-3-18-15(17)16(11-7-8-13(2)12-16)19-14-9-5-4-6-10-14/h4-10,13H,3,11-12H2,1-2H3/t13-,16?/m1/s1
InChIKeyFERRSOVVTSUYIO-JBZHPUCOSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.07
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

diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate
CID 15498417
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate
CID 103563478
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
cis-ethyl (1R,2R)-1-[dimethyl(phenyl)silyl]-2-methylcyclopropane-1-carboxylate
CID 101464653
diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135068981
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate
CID 64752668
ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
CID 54363469
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate
CID 11208149
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate (CID 90367073) is ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1(Sc2ccccc2)CC=C[C@@H](C)C1.
What is the InChIKey of ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The InChIKey is FERRSOVVTSUYIO-JBZHPUCOSA-N. The full InChI is InChI=1S/C16H20O2S/c1-3-18-15(17)16(11-7-8-13(2)12-16)19-14-9-5-4-6-10-14/h4-10,13H,3,11-12H2,1-2H3/t13-,16?/m1/s1.
What are the key properties of ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate?
ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate has a molecular weight of 276.40 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 90367073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).