6-methyl-1-methylsulfanylhept-3-yne

C9H16S — CID 88910118

IUPAC6-methyl-1-methylsulfanylhept-3-yne
SMILESCSCCC#CCC(C)C
InChIInChI=1S/C9H16S/c1-9(2)7-5-4-6-8-10-3/h9H,6-8H2,1-3H3
InChIKeyQGCDGRWJIBDLDR-UHFFFAOYSA-N
MW156.29 g/mol
LogP2.79
Rot. Bonds3

About 6-methyl-1-methylsulfanylhept-3-yne

6-methyl-1-methylsulfanylhept-3-yne (PubChem CID 88910118) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 6-methyl-1-methylsulfanylhept-3-yne.

Molecular Properties

Compound Name6-methyl-1-methylsulfanylhept-3-yne
PubChem CID88910118
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name6-methyl-1-methylsulfanylhept-3-yne
SMILESCSCCC#CCC(C)C
InChIInChI=1S/C9H16S/c1-9(2)7-5-4-6-8-10-3/h9H,6-8H2,1-3H3
InChIKeyQGCDGRWJIBDLDR-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-methyl-1-methylsulfanylhept-3-yne 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-1-methylsulfanylhept-3-yne?
The IUPAC name of 6-methyl-1-methylsulfanylhept-3-yne (CID 88910118) is 6-methyl-1-methylsulfanylhept-3-yne.
What is the SMILES notation for 6-methyl-1-methylsulfanylhept-3-yne?
The canonical SMILES for 6-methyl-1-methylsulfanylhept-3-yne is CSCCC#CCC(C)C.
What is the InChIKey of 6-methyl-1-methylsulfanylhept-3-yne?
The InChIKey is QGCDGRWJIBDLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-9(2)7-5-4-6-8-10-3/h9H,6-8H2,1-3H3.
What are the key properties of 6-methyl-1-methylsulfanylhept-3-yne?
6-methyl-1-methylsulfanylhept-3-yne has a molecular weight of 156.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-methylsulfanylhept-3-yne is sourced from PubChem (CID 88910118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).