1-ethenylsulfanylheptane

C9H18S — CID 534213

IUPAC1-ethenylsulfanylheptane
SMILESC=CSCCCCCCC
InChIInChI=1S/C9H18S/c1-3-5-6-7-8-9-10-4-2/h4H,2-3,5-9H2,1H3
InChIKeyHUKVHEZGEOMWAF-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.83
Rot. Bonds7

About 1-ethenylsulfanylheptane

1-ethenylsulfanylheptane (PubChem CID 534213) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 1-ethenylsulfanylheptane.

Molecular Properties

Compound Name1-ethenylsulfanylheptane
PubChem CID534213
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name1-ethenylsulfanylheptane
SMILESC=CSCCCCCCC
InChIInChI=1S/C9H18S/c1-3-5-6-7-8-9-10-4-2/h4H,2-3,5-9H2,1H3
InChIKeyHUKVHEZGEOMWAF-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenylsulfanylheptane?
The IUPAC name of 1-ethenylsulfanylheptane (CID 534213) is 1-ethenylsulfanylheptane.
What is the SMILES notation for 1-ethenylsulfanylheptane?
The canonical SMILES for 1-ethenylsulfanylheptane is C=CSCCCCCCC.
What is the InChIKey of 1-ethenylsulfanylheptane?
The InChIKey is HUKVHEZGEOMWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-3-5-6-7-8-9-10-4-2/h4H,2-3,5-9H2,1H3.
What are the key properties of 1-ethenylsulfanylheptane?
1-ethenylsulfanylheptane has a molecular weight of 158.31 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylsulfanylheptane is sourced from PubChem (CID 534213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).