4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one

C15H28OS — CID 139449911

IUPAC4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one
SMILESCC/C=C\CCCCCSC(C)(C)CC(C)=O
InChIInChI=1S/C15H28OS/c1-5-6-7-8-9-10-11-12-17-15(3,4)13-14(2)16/h6-7H,5,8-13H2,1-4H3/b7-6-
InChIKeyZNIHNXCTGYCSCM-SREVYHEPSA-N
MW256.45 g/mol
LogP5.00
Rot. Bonds10

About 4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one

4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one (PubChem CID 139449911) has the molecular formula C15H28OS and a molecular weight of 256.45 g/mol. Its IUPAC name is 4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one.

Molecular Properties

Compound Name4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one
PubChem CID139449911
Molecular FormulaC15H28OS
Molecular Weight256.45 g/mol
Exact Mass256.19
IUPAC Name4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one
SMILESCC/C=C\CCCCCSC(C)(C)CC(C)=O
InChIInChI=1S/C15H28OS/c1-5-6-7-8-9-10-11-12-17-15(3,4)13-14(2)16/h6-7H,5,8-13H2,1-4H3/b7-6-
InChIKeyZNIHNXCTGYCSCM-SREVYHEPSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one?
The IUPAC name of 4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one (CID 139449911) is 4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one.
What is the SMILES notation for 4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one?
The canonical SMILES for 4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one is CC/C=C\CCCCCSC(C)(C)CC(C)=O.
What is the InChIKey of 4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one?
The InChIKey is ZNIHNXCTGYCSCM-SREVYHEPSA-N. The full InChI is InChI=1S/C15H28OS/c1-5-6-7-8-9-10-11-12-17-15(3,4)13-14(2)16/h6-7H,5,8-13H2,1-4H3/b7-6-.
What are the key properties of 4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one?
4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one has a molecular weight of 256.45 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one is sourced from PubChem (CID 139449911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).