hex-5-ene-1-thiol

C6H12S — CID 14556526

IUPAChex-5-ene-1-thiol
SMILESC=CCCCCS
InChIInChI=1S/C6H12S/c1-2-3-4-5-6-7/h2,7H,1,3-6H2
InChIKeyXFEAENGWTKMYPF-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.27
Rot. Bonds4

About hex-5-ene-1-thiol

hex-5-ene-1-thiol (PubChem CID 14556526) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is hex-5-ene-1-thiol.

Molecular Properties

Compound Namehex-5-ene-1-thiol
PubChem CID14556526
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Namehex-5-ene-1-thiol
SMILESC=CCCCCS
InChIInChI=1S/C6H12S/c1-2-3-4-5-6-7/h2,7H,1,3-6H2
InChIKeyXFEAENGWTKMYPF-UHFFFAOYSA-N
XLogP2.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.27
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'}

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Frequently Asked Questions

What is the IUPAC name of hex-5-ene-1-thiol?
The IUPAC name of hex-5-ene-1-thiol (CID 14556526) is hex-5-ene-1-thiol.
What is the SMILES notation for hex-5-ene-1-thiol?
The canonical SMILES for hex-5-ene-1-thiol is C=CCCCCS.
What is the InChIKey of hex-5-ene-1-thiol?
The InChIKey is XFEAENGWTKMYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-2-3-4-5-6-7/h2,7H,1,3-6H2.
What are the key properties of hex-5-ene-1-thiol?
hex-5-ene-1-thiol has a molecular weight of 116.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ene-1-thiol is sourced from PubChem (CID 14556526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).