3-methyl-7-methylsulfanylhept-1-ene

C9H18S — CID 87187892

IUPAC3-methyl-7-methylsulfanylhept-1-ene
SMILESC=CC(C)CCCCSC
InChIInChI=1S/C9H18S/c1-4-9(2)7-5-6-8-10-3/h4,9H,1,5-8H2,2-3H3
InChIKeyLCNTUYUQRFRYCA-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.34
Rot. Bonds6

About 3-methyl-7-methylsulfanylhept-1-ene

3-methyl-7-methylsulfanylhept-1-ene (PubChem CID 87187892) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 3-methyl-7-methylsulfanylhept-1-ene.

Molecular Properties

Compound Name3-methyl-7-methylsulfanylhept-1-ene
PubChem CID87187892
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name3-methyl-7-methylsulfanylhept-1-ene
SMILESC=CC(C)CCCCSC
InChIInChI=1S/C9H18S/c1-4-9(2)7-5-6-8-10-3/h4,9H,1,5-8H2,2-3H3
InChIKeyLCNTUYUQRFRYCA-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-methylsulfanylhept-1-ene?
The IUPAC name of 3-methyl-7-methylsulfanylhept-1-ene (CID 87187892) is 3-methyl-7-methylsulfanylhept-1-ene.
What is the SMILES notation for 3-methyl-7-methylsulfanylhept-1-ene?
The canonical SMILES for 3-methyl-7-methylsulfanylhept-1-ene is C=CC(C)CCCCSC.
What is the InChIKey of 3-methyl-7-methylsulfanylhept-1-ene?
The InChIKey is LCNTUYUQRFRYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-4-9(2)7-5-6-8-10-3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 3-methyl-7-methylsulfanylhept-1-ene?
3-methyl-7-methylsulfanylhept-1-ene has a molecular weight of 158.31 g/mol, XLogP of 3.34, 6 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-ene is sourced from PubChem (CID 87187892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).