5,5-dimethyl-6-propylsulfanylhept-1-ene

C12H24S — CID 135129797

IUPAC5,5-dimethyl-6-propylsulfanylhept-1-ene
SMILESC=CCCC(C)(C)C(C)SCCC
InChIInChI=1S/C12H24S/c1-6-8-9-12(4,5)11(3)13-10-7-2/h6,11H,1,7-10H2,2-5H3
InChIKeyPYVGEUJCQUQOFK-UHFFFAOYSA-N
MW200.39 g/mol
LogP4.51
Rot. Bonds7

About 5,5-dimethyl-6-propylsulfanylhept-1-ene

5,5-dimethyl-6-propylsulfanylhept-1-ene (PubChem CID 135129797) has the molecular formula C12H24S and a molecular weight of 200.39 g/mol. Its IUPAC name is 5,5-dimethyl-6-propylsulfanylhept-1-ene.

Molecular Properties

Compound Name5,5-dimethyl-6-propylsulfanylhept-1-ene
PubChem CID135129797
Molecular FormulaC12H24S
Molecular Weight200.39 g/mol
Exact Mass200.16
IUPAC Name5,5-dimethyl-6-propylsulfanylhept-1-ene
SMILESC=CCCC(C)(C)C(C)SCCC
InChIInChI=1S/C12H24S/c1-6-8-9-12(4,5)11(3)13-10-7-2/h6,11H,1,7-10H2,2-5H3
InChIKeyPYVGEUJCQUQOFK-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.39
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-6-propylsulfanylhept-1-ene 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 5,5-dimethyl-6-propylsulfanylhept-1-ene?
The IUPAC name of 5,5-dimethyl-6-propylsulfanylhept-1-ene (CID 135129797) is 5,5-dimethyl-6-propylsulfanylhept-1-ene.
What is the SMILES notation for 5,5-dimethyl-6-propylsulfanylhept-1-ene?
The canonical SMILES for 5,5-dimethyl-6-propylsulfanylhept-1-ene is C=CCCC(C)(C)C(C)SCCC.
What is the InChIKey of 5,5-dimethyl-6-propylsulfanylhept-1-ene?
The InChIKey is PYVGEUJCQUQOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S/c1-6-8-9-12(4,5)11(3)13-10-7-2/h6,11H,1,7-10H2,2-5H3.
What are the key properties of 5,5-dimethyl-6-propylsulfanylhept-1-ene?
5,5-dimethyl-6-propylsulfanylhept-1-ene has a molecular weight of 200.39 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-propylsulfanylhept-1-ene is sourced from PubChem (CID 135129797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).