2-ethenylhexane-1-thiol

C8H16S — CID 89278235

IUPAC2-ethenylhexane-1-thiol
SMILESC=CC(CS)CCCC
InChIInChI=1S/C8H16S/c1-3-5-6-8(4-2)7-9/h4,8-9H,2-3,5-7H2,1H3
InChIKeyNGZGKWJRAOMQQC-UHFFFAOYSA-N
MW144.28 g/mol
LogP2.91
Rot. Bonds5

About 2-ethenylhexane-1-thiol

2-ethenylhexane-1-thiol (PubChem CID 89278235) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is 2-ethenylhexane-1-thiol.

Molecular Properties

Compound Name2-ethenylhexane-1-thiol
PubChem CID89278235
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Name2-ethenylhexane-1-thiol
SMILESC=CC(CS)CCCC
InChIInChI=1S/C8H16S/c1-3-5-6-8(4-2)7-9/h4,8-9H,2-3,5-7H2,1H3
InChIKeyNGZGKWJRAOMQQC-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenylhexane-1-thiol?
The IUPAC name of 2-ethenylhexane-1-thiol (CID 89278235) is 2-ethenylhexane-1-thiol.
What is the SMILES notation for 2-ethenylhexane-1-thiol?
The canonical SMILES for 2-ethenylhexane-1-thiol is C=CC(CS)CCCC.
What is the InChIKey of 2-ethenylhexane-1-thiol?
The InChIKey is NGZGKWJRAOMQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S/c1-3-5-6-8(4-2)7-9/h4,8-9H,2-3,5-7H2,1H3.
What are the key properties of 2-ethenylhexane-1-thiol?
2-ethenylhexane-1-thiol has a molecular weight of 144.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylhexane-1-thiol is sourced from PubChem (CID 89278235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).