methyl (E)-6-phenylsulfanylhex-5-enoate

C13H16O2S — CID 14449798

IUPACmethyl (E)-6-phenylsulfanylhex-5-enoate
SMILESCOC(=O)CCC/C=C/Sc1ccccc1
InChIInChI=1S/C13H16O2S/c1-15-13(14)10-6-3-7-11-16-12-8-4-2-5-9-12/h2,4-5,7-9,11H,3,6,10H2,1H3/b11-7+
InChIKeyCKGUUXBYVJVOHS-YRNVUSSQSA-N
MW236.34 g/mol
LogP3.64
Rot. Bonds6

About methyl (E)-6-phenylsulfanylhex-5-enoate

methyl (E)-6-phenylsulfanylhex-5-enoate (PubChem CID 14449798) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is methyl (E)-6-phenylsulfanylhex-5-enoate.

Molecular Properties

Compound Namemethyl (E)-6-phenylsulfanylhex-5-enoate
PubChem CID14449798
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namemethyl (E)-6-phenylsulfanylhex-5-enoate
SMILESCOC(=O)CCC/C=C/Sc1ccccc1
InChIInChI=1S/C13H16O2S/c1-15-13(14)10-6-3-7-11-16-12-8-4-2-5-9-12/h2,4-5,7-9,11H,3,6,10H2,1H3/b11-7+
InChIKeyCKGUUXBYVJVOHS-YRNVUSSQSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(phenylsulfinyl)acetate
CID 84191
17277-58-6
CID 123375
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
4-(Phenylthio)butanoic acid
CID 97324
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
2-(Phenylsulfanyl)propanoic acid
CID 271499
Ethyl Fluoro(phenylthio)acetate
CID 11148583
3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-phenylsulfanylhex-5-enoate?
The IUPAC name of methyl (E)-6-phenylsulfanylhex-5-enoate (CID 14449798) is methyl (E)-6-phenylsulfanylhex-5-enoate.
What is the SMILES notation for methyl (E)-6-phenylsulfanylhex-5-enoate?
The canonical SMILES for methyl (E)-6-phenylsulfanylhex-5-enoate is COC(=O)CCC/C=C/Sc1ccccc1.
What is the InChIKey of methyl (E)-6-phenylsulfanylhex-5-enoate?
The InChIKey is CKGUUXBYVJVOHS-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H16O2S/c1-15-13(14)10-6-3-7-11-16-12-8-4-2-5-9-12/h2,4-5,7-9,11H,3,6,10H2,1H3/b11-7+.
What are the key properties of methyl (E)-6-phenylsulfanylhex-5-enoate?
methyl (E)-6-phenylsulfanylhex-5-enoate has a molecular weight of 236.34 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-phenylsulfanylhex-5-enoate is sourced from PubChem (CID 14449798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).