(E)-1-methylsulfanylhept-3-ene

C8H16S — CID 14024901

IUPAC(E)-1-methylsulfanylhept-3-ene
SMILESCCC/C=C/CCSC
InChIInChI=1S/C8H16S/c1-3-4-5-6-7-8-9-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyWJGJSPUDWSAXBA-AATRIKPKSA-N
MW144.28 g/mol
LogP3.10
Rot. Bonds5

About (E)-1-methylsulfanylhept-3-ene

(E)-1-methylsulfanylhept-3-ene (PubChem CID 14024901) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is (E)-1-methylsulfanylhept-3-ene.

Molecular Properties

Compound Name(E)-1-methylsulfanylhept-3-ene
PubChem CID14024901
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Name(E)-1-methylsulfanylhept-3-ene
SMILESCCC/C=C/CCSC
InChIInChI=1S/C8H16S/c1-3-4-5-6-7-8-9-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyWJGJSPUDWSAXBA-AATRIKPKSA-N
XLogP3.10
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 ≤ 53.10
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 (E)-1-methylsulfanylhept-3-ene?
The IUPAC name of (E)-1-methylsulfanylhept-3-ene (CID 14024901) is (E)-1-methylsulfanylhept-3-ene.
What is the SMILES notation for (E)-1-methylsulfanylhept-3-ene?
The canonical SMILES for (E)-1-methylsulfanylhept-3-ene is CCC/C=C/CCSC.
What is the InChIKey of (E)-1-methylsulfanylhept-3-ene?
The InChIKey is WJGJSPUDWSAXBA-AATRIKPKSA-N. The full InChI is InChI=1S/C8H16S/c1-3-4-5-6-7-8-9-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+.
What are the key properties of (E)-1-methylsulfanylhept-3-ene?
(E)-1-methylsulfanylhept-3-ene has a molecular weight of 144.28 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methylsulfanylhept-3-ene is sourced from PubChem (CID 14024901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).