hex-1-ene;2-sulfanylethanol

C8H18OS — CID 91808894

IUPAChex-1-ene;2-sulfanylethanol
SMILESC=CCCCC.OCCS
InChIInChI=1S/C6H12.C2H6OS/c1-3-5-6-4-2;3-1-2-4/h3H,1,4-6H2,2H3;3-4H,1-2H2
InChIKeyOOCIDJLFZGQKDA-UHFFFAOYSA-N
MW162.30 g/mol
LogP2.27
Rot. Bonds4

About hex-1-ene;2-sulfanylethanol

hex-1-ene;2-sulfanylethanol (PubChem CID 91808894) has the molecular formula C8H18OS and a molecular weight of 162.30 g/mol. Its IUPAC name is hex-1-ene;2-sulfanylethanol.

Molecular Properties

Compound Namehex-1-ene;2-sulfanylethanol
PubChem CID91808894
Molecular FormulaC8H18OS
Molecular Weight162.30 g/mol
Exact Mass162.11
IUPAC Namehex-1-ene;2-sulfanylethanol
SMILESC=CCCCC.OCCS
InChIInChI=1S/C6H12.C2H6OS/c1-3-5-6-4-2;3-1-2-4/h3H,1,4-6H2,2H3;3-4H,1-2H2
InChIKeyOOCIDJLFZGQKDA-UHFFFAOYSA-N
XLogP2.27
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-1-ene;2-sulfanylethanol?
The IUPAC name of hex-1-ene;2-sulfanylethanol (CID 91808894) is hex-1-ene;2-sulfanylethanol.
What is the SMILES notation for hex-1-ene;2-sulfanylethanol?
The canonical SMILES for hex-1-ene;2-sulfanylethanol is C=CCCCC.OCCS.
What is the InChIKey of hex-1-ene;2-sulfanylethanol?
The InChIKey is OOCIDJLFZGQKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C2H6OS/c1-3-5-6-4-2;3-1-2-4/h3H,1,4-6H2,2H3;3-4H,1-2H2.
What are the key properties of hex-1-ene;2-sulfanylethanol?
hex-1-ene;2-sulfanylethanol has a molecular weight of 162.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ene;2-sulfanylethanol is sourced from PubChem (CID 91808894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).