3-methyl-7-methylsulfanylhept-1-yne

C9H16S — CID 87187893

IUPAC3-methyl-7-methylsulfanylhept-1-yne
SMILESC#CC(C)CCCCSC
InChIInChI=1S/C9H16S/c1-4-9(2)7-5-6-8-10-3/h1,9H,5-8H2,2-3H3
InChIKeyWRICYAJYHNVRFL-UHFFFAOYSA-N
MW156.29 g/mol
LogP2.79
Rot. Bonds5

About 3-methyl-7-methylsulfanylhept-1-yne

3-methyl-7-methylsulfanylhept-1-yne (PubChem CID 87187893) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 3-methyl-7-methylsulfanylhept-1-yne.

Molecular Properties

Compound Name3-methyl-7-methylsulfanylhept-1-yne
PubChem CID87187893
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name3-methyl-7-methylsulfanylhept-1-yne
SMILESC#CC(C)CCCCSC
InChIInChI=1S/C9H16S/c1-4-9(2)7-5-6-8-10-3/h1,9H,5-8H2,2-3H3
InChIKeyWRICYAJYHNVRFL-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-methylsulfanylhept-1-yne?
The IUPAC name of 3-methyl-7-methylsulfanylhept-1-yne (CID 87187893) is 3-methyl-7-methylsulfanylhept-1-yne.
What is the SMILES notation for 3-methyl-7-methylsulfanylhept-1-yne?
The canonical SMILES for 3-methyl-7-methylsulfanylhept-1-yne is C#CC(C)CCCCSC.
What is the InChIKey of 3-methyl-7-methylsulfanylhept-1-yne?
The InChIKey is WRICYAJYHNVRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-4-9(2)7-5-6-8-10-3/h1,9H,5-8H2,2-3H3.
What are the key properties of 3-methyl-7-methylsulfanylhept-1-yne?
3-methyl-7-methylsulfanylhept-1-yne has a molecular weight of 156.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-methylsulfanylhept-1-yne is sourced from PubChem (CID 87187893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).