4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate

C25H32O2S2 — CID 57279199

IUPAC4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate
SMILESCC(=CCCCCCSc1ccccc1)C(=O)OCCCCSc1ccccc1
InChIInChI=1S/C25H32O2S2/c1-22(14-6-2-3-12-20-28-23-15-7-4-8-16-23)25(26)27-19-11-13-21-29-24-17-9-5-10-18-24/h4-5,7-10,14-18H,2-3,6,11-13,19-21H2,1H3
InChIKeyODPPPZZNXORASD-UHFFFAOYSA-N
MW428.66 g/mol
LogP7.40
Rot. Bonds14

About 4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate

4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate (PubChem CID 57279199) has the molecular formula C25H32O2S2 and a molecular weight of 428.66 g/mol. Its IUPAC name is 4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate.

Molecular Properties

Compound Name4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate
PubChem CID57279199
Molecular FormulaC25H32O2S2
Molecular Weight428.66 g/mol
Exact Mass428.18
IUPAC Name4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate
SMILESCC(=CCCCCCSc1ccccc1)C(=O)OCCCCSc1ccccc1
InChIInChI=1S/C25H32O2S2/c1-22(14-6-2-3-12-20-28-23-15-7-4-8-16-23)25(26)27-19-11-13-21-29-24-17-9-5-10-18-24/h4-5,7-10,14-18H,2-3,6,11-13,19-21H2,1H3
InChIKeyODPPPZZNXORASD-UHFFFAOYSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537
1-tert-Butyl 5-methyl 4-((phenylthio)methylene)-2-pentenedioate
CID 5386766
methyl (Z)-3-phenyl-2-phenylsulfanylprop-2-enoate
CID 12256077
4-methyl-2-phenylsulfanyl-2H-furan-5-one
CID 138970362
Ethyl 2-(phenylsulfanylmethyl)prop-2-enoate
CID 14847032
ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate
CID 58159223
Methyl 3-(4-fluorophenyl)sulfanyl-2-phenylsulfanylprop-2-enoate
CID 59498404
methyl (Z)-3-(4-fluorophenyl)sulfanyl-2-phenylsulfanylprop-2-enoate
CID 67545751
3-Methyl-2-buten-1-yl 2-(phenylthio)acetate
CID 531222
Ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate
CID 10998942
methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate
CID 11058334
Ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate
CID 11109053

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate?
The IUPAC name of 4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate (CID 57279199) is 4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate.
What is the SMILES notation for 4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate?
The canonical SMILES for 4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate is CC(=CCCCCCSc1ccccc1)C(=O)OCCCCSc1ccccc1.
What is the InChIKey of 4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate?
The InChIKey is ODPPPZZNXORASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2S2/c1-22(14-6-2-3-12-20-28-23-15-7-4-8-16-23)25(26)27-19-11-13-21-29-24-17-9-5-10-18-24/h4-5,7-10,14-18H,2-3,6,11-13,19-21H2,1H3.
What are the key properties of 4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate?
4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate has a molecular weight of 428.66 g/mol, XLogP of 7.40, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanylbutyl 2-methyl-8-phenylsulfanyloct-2-enoate is sourced from PubChem (CID 57279199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).