methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate

C19H28O2S — CID 166446055

IUPACmethyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate
SMILESCCC(CCC(C=CSc1ccccc1)C(C)C)C(=O)OC
InChIInChI=1S/C19H28O2S/c1-5-16(19(20)21-4)11-12-17(15(2)3)13-14-22-18-9-7-6-8-10-18/h6-10,13-17H,5,11-12H2,1-4H3
InChIKeyKJHTYLUHEFEAIV-UHFFFAOYSA-N
MW320.50 g/mol
LogP5.54
Rot. Bonds9

About methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate

methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate (PubChem CID 166446055) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate.

Molecular Properties

Compound Namemethyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate
PubChem CID166446055
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Namemethyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate
SMILESCCC(CCC(C=CSc1ccccc1)C(C)C)C(=O)OC
InChIInChI=1S/C19H28O2S/c1-5-16(19(20)21-4)11-12-17(15(2)3)13-14-22-18-9-7-6-8-10-18/h6-10,13-17H,5,11-12H2,1-4H3
InChIKeyKJHTYLUHEFEAIV-UHFFFAOYSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzeneacetic acid, alpha-methyl-4-((1-methylethyl)thio)-
CID 3075986
Methyl 2-[2-(methylsulfanyl)phenyl]acetate
CID 54558761
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
Methyl 3-phenyl-3-(2-phenyl-1,3-dithiolan-2-yl)propanoate
CID 372634
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Methyl 2-phenyl-2-phenylsulfanylpent-4-enoate
CID 11055629
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
CID 21628096
2-Benzyl-2-methylthio-3-methylbutanoic acid
CID 129821337
Ethyl 2-acetylsulfanyl-3-phenylpropanoate
CID 11184320
Methyl 2-(4-(methylthio)phenyl)acetate
CID 12067662

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate?
The IUPAC name of methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate (CID 166446055) is methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate.
What is the SMILES notation for methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate?
The canonical SMILES for methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate is CCC(CCC(C=CSc1ccccc1)C(C)C)C(=O)OC.
What is the InChIKey of methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate?
The InChIKey is KJHTYLUHEFEAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S/c1-5-16(19(20)21-4)11-12-17(15(2)3)13-14-22-18-9-7-6-8-10-18/h6-10,13-17H,5,11-12H2,1-4H3.
What are the key properties of methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate?
methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate has a molecular weight of 320.50 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate is sourced from PubChem (CID 166446055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).