3-methylsulfanylhept-1-ene

C8H16S — CID 13297788

IUPAC3-methylsulfanylhept-1-ene
SMILESC=CC(CCCC)SC
InChIInChI=1S/C8H16S/c1-4-6-7-8(5-2)9-3/h5,8H,2,4,6-7H2,1,3H3
InChIKeyMAYPLLUFYKWDMM-UHFFFAOYSA-N
MW144.28 g/mol
LogP3.09
Rot. Bonds5

About 3-methylsulfanylhept-1-ene

3-methylsulfanylhept-1-ene (PubChem CID 13297788) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is 3-methylsulfanylhept-1-ene.

Molecular Properties

Compound Name3-methylsulfanylhept-1-ene
PubChem CID13297788
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Name3-methylsulfanylhept-1-ene
SMILESC=CC(CCCC)SC
InChIInChI=1S/C8H16S/c1-4-6-7-8(5-2)9-3/h5,8H,2,4,6-7H2,1,3H3
InChIKeyMAYPLLUFYKWDMM-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylhept-1-ene?
The IUPAC name of 3-methylsulfanylhept-1-ene (CID 13297788) is 3-methylsulfanylhept-1-ene.
What is the SMILES notation for 3-methylsulfanylhept-1-ene?
The canonical SMILES for 3-methylsulfanylhept-1-ene is C=CC(CCCC)SC.
What is the InChIKey of 3-methylsulfanylhept-1-ene?
The InChIKey is MAYPLLUFYKWDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S/c1-4-6-7-8(5-2)9-3/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of 3-methylsulfanylhept-1-ene?
3-methylsulfanylhept-1-ene has a molecular weight of 144.28 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylhept-1-ene is sourced from PubChem (CID 13297788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).