3-butyl-5-methylhept-2-ene-1-thiol

C12H24S — CID 90726014

IUPAC3-butyl-5-methylhept-2-ene-1-thiol
SMILESCCCCC(=CCS)CC(C)CC
InChIInChI=1S/C12H24S/c1-4-6-7-12(8-9-13)10-11(3)5-2/h8,11,13H,4-7,9-10H2,1-3H3
InChIKeyZBGPQYBZCYZNPJ-UHFFFAOYSA-N
MW200.39 g/mol
LogP4.47
Rot. Bonds7

About 3-butyl-5-methylhept-2-ene-1-thiol

3-butyl-5-methylhept-2-ene-1-thiol (PubChem CID 90726014) has the molecular formula C12H24S and a molecular weight of 200.39 g/mol. Its IUPAC name is 3-butyl-5-methylhept-2-ene-1-thiol.

Molecular Properties

Compound Name3-butyl-5-methylhept-2-ene-1-thiol
PubChem CID90726014
Molecular FormulaC12H24S
Molecular Weight200.39 g/mol
Exact Mass200.16
IUPAC Name3-butyl-5-methylhept-2-ene-1-thiol
SMILESCCCCC(=CCS)CC(C)CC
InChIInChI=1S/C12H24S/c1-4-6-7-12(8-9-13)10-11(3)5-2/h8,11,13H,4-7,9-10H2,1-3H3
InChIKeyZBGPQYBZCYZNPJ-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.39
LogP ≤ 54.47
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 3-butyl-5-methylhept-2-ene-1-thiol?
The IUPAC name of 3-butyl-5-methylhept-2-ene-1-thiol (CID 90726014) is 3-butyl-5-methylhept-2-ene-1-thiol.
What is the SMILES notation for 3-butyl-5-methylhept-2-ene-1-thiol?
The canonical SMILES for 3-butyl-5-methylhept-2-ene-1-thiol is CCCCC(=CCS)CC(C)CC.
What is the InChIKey of 3-butyl-5-methylhept-2-ene-1-thiol?
The InChIKey is ZBGPQYBZCYZNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S/c1-4-6-7-12(8-9-13)10-11(3)5-2/h8,11,13H,4-7,9-10H2,1-3H3.
What are the key properties of 3-butyl-5-methylhept-2-ene-1-thiol?
3-butyl-5-methylhept-2-ene-1-thiol has a molecular weight of 200.39 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-methylhept-2-ene-1-thiol is sourced from PubChem (CID 90726014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).