oct-4-ene-1-thiol

C8H16S — CID 90865810

IUPACoct-4-ene-1-thiol
SMILESCCCC=CCCCS
InChIInChI=1S/C8H16S/c1-2-3-4-5-6-7-8-9/h4-5,9H,2-3,6-8H2,1H3
InChIKeyXGWYKGIDMBCBTK-UHFFFAOYSA-N
MW144.28 g/mol
LogP3.05
Rot. Bonds5

About oct-4-ene-1-thiol

oct-4-ene-1-thiol (PubChem CID 90865810) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is oct-4-ene-1-thiol.

Molecular Properties

Compound Nameoct-4-ene-1-thiol
PubChem CID90865810
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Nameoct-4-ene-1-thiol
SMILESCCCC=CCCCS
InChIInChI=1S/C8H16S/c1-2-3-4-5-6-7-8-9/h4-5,9H,2-3,6-8H2,1H3
InChIKeyXGWYKGIDMBCBTK-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze oct-4-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-dec-4-ene-1-thiol
CID 101395043
hexadec-11-ene-1-thiol
CID 54519203
tricosa-4,19-diene
CID 142680711
hexadeca-4,12-diene
CID 71384995
(4E,9Z)-tetradeca-4,9-diene
CID 152732976
pentadeca-4,10-diene
CID 54306056
(4Z,8E)-dodeca-4,8-diene
CID 12576906
ethane;(E)-oct-4-ene
CID 142055407
(4E,8E)-dodeca-4,8-diene
CID 12576905
henicosa-4,14-diene
CID 91309991
(Z)-tridec-4-ene
CID 5362712
(Z)-tridec-6-ene;(Z)-undec-4-ene
CID 161365587

Frequently Asked Questions

What is the IUPAC name of oct-4-ene-1-thiol?
The IUPAC name of oct-4-ene-1-thiol (CID 90865810) is oct-4-ene-1-thiol.
What is the SMILES notation for oct-4-ene-1-thiol?
The canonical SMILES for oct-4-ene-1-thiol is CCCC=CCCCS.
What is the InChIKey of oct-4-ene-1-thiol?
The InChIKey is XGWYKGIDMBCBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S/c1-2-3-4-5-6-7-8-9/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of oct-4-ene-1-thiol?
oct-4-ene-1-thiol has a molecular weight of 144.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-4-ene-1-thiol is sourced from PubChem (CID 90865810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).