oct-1-ene-2-thiol

C8H16S — CID 151166461

IUPACoct-1-ene-2-thiol
SMILESC=C(S)CCCCCC
InChIInChI=1S/C8H16S/c1-3-4-5-6-7-8(2)9/h9H,2-7H2,1H3
InChIKeyNBIVXVYIBYYAET-UHFFFAOYSA-N
MW144.28 g/mol
LogP3.40
Rot. Bonds5

About oct-1-ene-2-thiol

oct-1-ene-2-thiol (PubChem CID 151166461) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is oct-1-ene-2-thiol.

Molecular Properties

Compound Nameoct-1-ene-2-thiol
PubChem CID151166461
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Nameoct-1-ene-2-thiol
SMILESC=C(S)CCCCCC
InChIInChI=1S/C8H16S/c1-3-4-5-6-7-8(2)9/h9H,2-7H2,1H3
InChIKeyNBIVXVYIBYYAET-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oct-1-ene-2-thiol?
The IUPAC name of oct-1-ene-2-thiol (CID 151166461) is oct-1-ene-2-thiol.
What is the SMILES notation for oct-1-ene-2-thiol?
The canonical SMILES for oct-1-ene-2-thiol is C=C(S)CCCCCC.
What is the InChIKey of oct-1-ene-2-thiol?
The InChIKey is NBIVXVYIBYYAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S/c1-3-4-5-6-7-8(2)9/h9H,2-7H2,1H3.
What are the key properties of oct-1-ene-2-thiol?
oct-1-ene-2-thiol has a molecular weight of 144.28 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-ene-2-thiol is sourced from PubChem (CID 151166461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).