(E)-1-methylsulfinyloct-3-ene

C9H18OS — CID 14024908

IUPAC(E)-1-methylsulfinyloct-3-ene
SMILESCCCC/C=C/CCS(C)=O
InChIInChI=1S/C9H18OS/c1-3-4-5-6-7-8-9-11(2)10/h6-7H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyMCAOLKIAHYVTBK-VOTSOKGWSA-N
MW174.31 g/mol
LogP2.50
Rot. Bonds6

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

(E)-1-methylsulfinyloct-3-ene (PubChem CID 14024908) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is (E)-1-methylsulfinyloct-3-ene.

Molecular Properties

Compound Name(E)-1-methylsulfinyloct-3-ene
PubChem CID14024908
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name(E)-1-methylsulfinyloct-3-ene
SMILESCCCC/C=C/CCS(C)=O
InChIInChI=1S/C9H18OS/c1-3-4-5-6-7-8-9-11(2)10/h6-7H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyMCAOLKIAHYVTBK-VOTSOKGWSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.50
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-methylsulfinyloct-3-ene?
The IUPAC name of (E)-1-methylsulfinyloct-3-ene (CID 14024908) is (E)-1-methylsulfinyloct-3-ene.
What is the SMILES notation for (E)-1-methylsulfinyloct-3-ene?
The canonical SMILES for (E)-1-methylsulfinyloct-3-ene is CCCC/C=C/CCS(C)=O.
What is the InChIKey of (E)-1-methylsulfinyloct-3-ene?
The InChIKey is MCAOLKIAHYVTBK-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-4-5-6-7-8-9-11(2)10/h6-7H,3-5,8-9H2,1-2H3/b7-6+.
What are the key properties of (E)-1-methylsulfinyloct-3-ene?
(E)-1-methylsulfinyloct-3-ene has a molecular weight of 174.31 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methylsulfinyloct-3-ene is sourced from PubChem (CID 14024908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).