(E)-1-methylsulfanyloct-2-ene

C9H18S — CID 13323220

IUPAC(E)-1-methylsulfanyloct-2-ene
SMILESCCCCC/C=C/CSC
InChIInChI=1S/C9H18S/c1-3-4-5-6-7-8-9-10-2/h7-8H,3-6,9H2,1-2H3/b8-7+
InChIKeyQPSHJDQUVKGTAD-BQYQJAHWSA-N
MW158.31 g/mol
LogP3.49
Rot. Bonds6

About (E)-1-methylsulfanyloct-2-ene

(E)-1-methylsulfanyloct-2-ene (PubChem CID 13323220) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is (E)-1-methylsulfanyloct-2-ene.

Molecular Properties

Compound Name(E)-1-methylsulfanyloct-2-ene
PubChem CID13323220
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name(E)-1-methylsulfanyloct-2-ene
SMILESCCCCC/C=C/CSC
InChIInChI=1S/C9H18S/c1-3-4-5-6-7-8-9-10-2/h7-8H,3-6,9H2,1-2H3/b8-7+
InChIKeyQPSHJDQUVKGTAD-BQYQJAHWSA-N
XLogP3.49
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 ≤ 53.49
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-methylsulfanyloct-2-ene?
The IUPAC name of (E)-1-methylsulfanyloct-2-ene (CID 13323220) is (E)-1-methylsulfanyloct-2-ene.
What is the SMILES notation for (E)-1-methylsulfanyloct-2-ene?
The canonical SMILES for (E)-1-methylsulfanyloct-2-ene is CCCCC/C=C/CSC.
What is the InChIKey of (E)-1-methylsulfanyloct-2-ene?
The InChIKey is QPSHJDQUVKGTAD-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H18S/c1-3-4-5-6-7-8-9-10-2/h7-8H,3-6,9H2,1-2H3/b8-7+.
What are the key properties of (E)-1-methylsulfanyloct-2-ene?
(E)-1-methylsulfanyloct-2-ene has a molecular weight of 158.31 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methylsulfanyloct-2-ene is sourced from PubChem (CID 13323220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).