6-methyl-6-methylsulfanylhept-1-ene

C9H18S — CID 90979460

IUPAC6-methyl-6-methylsulfanylhept-1-ene
SMILESC=CCCCC(C)(C)SC
InChIInChI=1S/C9H18S/c1-5-6-7-8-9(2,3)10-4/h5H,1,6-8H2,2-4H3
InChIKeyBNBPOCIMQFJUQB-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.48
Rot. Bonds5

About 6-methyl-6-methylsulfanylhept-1-ene

6-methyl-6-methylsulfanylhept-1-ene (PubChem CID 90979460) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 6-methyl-6-methylsulfanylhept-1-ene.

Molecular Properties

Compound Name6-methyl-6-methylsulfanylhept-1-ene
PubChem CID90979460
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name6-methyl-6-methylsulfanylhept-1-ene
SMILESC=CCCCC(C)(C)SC
InChIInChI=1S/C9H18S/c1-5-6-7-8-9(2,3)10-4/h5H,1,6-8H2,2-4H3
InChIKeyBNBPOCIMQFJUQB-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-methyl-6-methylsulfanylhept-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 6-methyl-6-methylsulfanylhept-1-ene?
The IUPAC name of 6-methyl-6-methylsulfanylhept-1-ene (CID 90979460) is 6-methyl-6-methylsulfanylhept-1-ene.
What is the SMILES notation for 6-methyl-6-methylsulfanylhept-1-ene?
The canonical SMILES for 6-methyl-6-methylsulfanylhept-1-ene is C=CCCCC(C)(C)SC.
What is the InChIKey of 6-methyl-6-methylsulfanylhept-1-ene?
The InChIKey is BNBPOCIMQFJUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-5-6-7-8-9(2,3)10-4/h5H,1,6-8H2,2-4H3.
What are the key properties of 6-methyl-6-methylsulfanylhept-1-ene?
6-methyl-6-methylsulfanylhept-1-ene has a molecular weight of 158.31 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-methylsulfanylhept-1-ene is sourced from PubChem (CID 90979460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).