7-pentylsulfinyltridec-7-en-6-one

C18H34O2S — CID 173094278

IUPAC7-pentylsulfinyltridec-7-en-6-one
SMILESCCCCCC=C(C(=O)CCCCC)S(=O)CCCCC
InChIInChI=1S/C18H34O2S/c1-4-7-10-12-15-18(17(19)14-11-8-5-2)21(20)16-13-9-6-3/h15H,4-14,16H2,1-3H3
InChIKeyRZEBJYSNUUOULT-UHFFFAOYSA-N
MW314.54 g/mol
LogP5.54
Rot. Bonds14

About 7-pentylsulfinyltridec-7-en-6-one

7-pentylsulfinyltridec-7-en-6-one (PubChem CID 173094278) has the molecular formula C18H34O2S and a molecular weight of 314.54 g/mol. Its IUPAC name is 7-pentylsulfinyltridec-7-en-6-one.

Molecular Properties

Compound Name7-pentylsulfinyltridec-7-en-6-one
PubChem CID173094278
Molecular FormulaC18H34O2S
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name7-pentylsulfinyltridec-7-en-6-one
SMILESCCCCCC=C(C(=O)CCCCC)S(=O)CCCCC
InChIInChI=1S/C18H34O2S/c1-4-7-10-12-15-18(17(19)14-11-8-5-2)21(20)16-13-9-6-3/h15H,4-14,16H2,1-3H3
InChIKeyRZEBJYSNUUOULT-UHFFFAOYSA-N
XLogP5.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-pentylsulfinyltridec-7-en-6-one 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

(E)-1-nitro-1-pentylsulfinylhept-1-ene
CID 87675572
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
(E)-2-octyldec-2-enoic acid
CID 87824483
2-hexylidenenonanal
CID 54074680
2-octadecyldocos-2-enal
CID 54072385
2-octylundec-2-enoic acid
CID 87266721
(19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one
CID 91399350
2-dodecylpentadec-2-enamide
CID 173002797
(Z)-2-dodec-9-enoyltetradec-2-enal
CID 173023649
10-nitrohexadec-9-enoic acid
CID 74955183
8-nitropentadec-8-enoic acid
CID 123226831

Frequently Asked Questions

What is the IUPAC name of 7-pentylsulfinyltridec-7-en-6-one?
The IUPAC name of 7-pentylsulfinyltridec-7-en-6-one (CID 173094278) is 7-pentylsulfinyltridec-7-en-6-one.
What is the SMILES notation for 7-pentylsulfinyltridec-7-en-6-one?
The canonical SMILES for 7-pentylsulfinyltridec-7-en-6-one is CCCCCC=C(C(=O)CCCCC)S(=O)CCCCC.
What is the InChIKey of 7-pentylsulfinyltridec-7-en-6-one?
The InChIKey is RZEBJYSNUUOULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2S/c1-4-7-10-12-15-18(17(19)14-11-8-5-2)21(20)16-13-9-6-3/h15H,4-14,16H2,1-3H3.
What are the key properties of 7-pentylsulfinyltridec-7-en-6-one?
7-pentylsulfinyltridec-7-en-6-one has a molecular weight of 314.54 g/mol, XLogP of 5.54, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentylsulfinyltridec-7-en-6-one is sourced from PubChem (CID 173094278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).