4-methylpent-1-ene-1-thiol

C6H12S — CID 74054429

IUPAC4-methylpent-1-ene-1-thiol
SMILESCC(C)CC=CS
InChIInChI=1S/C6H12S/c1-6(2)4-3-5-7/h3,5-7H,4H2,1-2H3
InChIKeyBEKWUFDKLMVBLB-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.48
Rot. Bonds2

About 4-methylpent-1-ene-1-thiol

4-methylpent-1-ene-1-thiol (PubChem CID 74054429) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is 4-methylpent-1-ene-1-thiol.

Molecular Properties

Compound Name4-methylpent-1-ene-1-thiol
PubChem CID74054429
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name4-methylpent-1-ene-1-thiol
SMILESCC(C)CC=CS
InChIInChI=1S/C6H12S/c1-6(2)4-3-5-7/h3,5-7H,4H2,1-2H3
InChIKeyBEKWUFDKLMVBLB-UHFFFAOYSA-N
XLogP2.48
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpent-1-ene-1-thiol?
The IUPAC name of 4-methylpent-1-ene-1-thiol (CID 74054429) is 4-methylpent-1-ene-1-thiol.
What is the SMILES notation for 4-methylpent-1-ene-1-thiol?
The canonical SMILES for 4-methylpent-1-ene-1-thiol is CC(C)CC=CS.
What is the InChIKey of 4-methylpent-1-ene-1-thiol?
The InChIKey is BEKWUFDKLMVBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-6(2)4-3-5-7/h3,5-7H,4H2,1-2H3.
What are the key properties of 4-methylpent-1-ene-1-thiol?
4-methylpent-1-ene-1-thiol has a molecular weight of 116.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-1-ene-1-thiol is sourced from PubChem (CID 74054429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).