2,4-dimethylpent-4-ene-1-thiol

C7H14S — CID 11607916

IUPAC2,4-dimethylpent-4-ene-1-thiol
SMILESC=C(C)CC(C)CS
InChIInChI=1S/C7H14S/c1-6(2)4-7(3)5-8/h7-8H,1,4-5H2,2-3H3
InChIKeyLHIVDZWJWXDEEM-UHFFFAOYSA-N
MW130.26 g/mol
LogP2.52
Rot. Bonds3

About 2,4-dimethylpent-4-ene-1-thiol

2,4-dimethylpent-4-ene-1-thiol (PubChem CID 11607916) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is 2,4-dimethylpent-4-ene-1-thiol.

Molecular Properties

Compound Name2,4-dimethylpent-4-ene-1-thiol
PubChem CID11607916
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name2,4-dimethylpent-4-ene-1-thiol
SMILESC=C(C)CC(C)CS
InChIInChI=1S/C7H14S/c1-6(2)4-7(3)5-8/h7-8H,1,4-5H2,2-3H3
InChIKeyLHIVDZWJWXDEEM-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.52
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 2,4-dimethylpent-4-ene-1-thiol?
The IUPAC name of 2,4-dimethylpent-4-ene-1-thiol (CID 11607916) is 2,4-dimethylpent-4-ene-1-thiol.
What is the SMILES notation for 2,4-dimethylpent-4-ene-1-thiol?
The canonical SMILES for 2,4-dimethylpent-4-ene-1-thiol is C=C(C)CC(C)CS.
What is the InChIKey of 2,4-dimethylpent-4-ene-1-thiol?
The InChIKey is LHIVDZWJWXDEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S/c1-6(2)4-7(3)5-8/h7-8H,1,4-5H2,2-3H3.
What are the key properties of 2,4-dimethylpent-4-ene-1-thiol?
2,4-dimethylpent-4-ene-1-thiol has a molecular weight of 130.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpent-4-ene-1-thiol is sourced from PubChem (CID 11607916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).