2,4-dimethylpenta-1,3-diene-3-thiol

C7H12S — CID 15062136

IUPAC2,4-dimethylpenta-1,3-diene-3-thiol
SMILESC=C(C)C(S)=C(C)C
InChIInChI=1S/C7H12S/c1-5(2)7(8)6(3)4/h8H,1H2,2-4H3
InChIKeyGPIUADYULAGBGO-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.79
Rot. Bonds1

About 2,4-dimethylpenta-1,3-diene-3-thiol

2,4-dimethylpenta-1,3-diene-3-thiol (PubChem CID 15062136) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 2,4-dimethylpenta-1,3-diene-3-thiol.

Molecular Properties

Compound Name2,4-dimethylpenta-1,3-diene-3-thiol
PubChem CID15062136
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name2,4-dimethylpenta-1,3-diene-3-thiol
SMILESC=C(C)C(S)=C(C)C
InChIInChI=1S/C7H12S/c1-5(2)7(8)6(3)4/h8H,1H2,2-4H3
InChIKeyGPIUADYULAGBGO-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-dimethylpenta-1,3-diene-3-thiol?
The IUPAC name of 2,4-dimethylpenta-1,3-diene-3-thiol (CID 15062136) is 2,4-dimethylpenta-1,3-diene-3-thiol.
What is the SMILES notation for 2,4-dimethylpenta-1,3-diene-3-thiol?
The canonical SMILES for 2,4-dimethylpenta-1,3-diene-3-thiol is C=C(C)C(S)=C(C)C.
What is the InChIKey of 2,4-dimethylpenta-1,3-diene-3-thiol?
The InChIKey is GPIUADYULAGBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-5(2)7(8)6(3)4/h8H,1H2,2-4H3.
What are the key properties of 2,4-dimethylpenta-1,3-diene-3-thiol?
2,4-dimethylpenta-1,3-diene-3-thiol has a molecular weight of 128.24 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpenta-1,3-diene-3-thiol is sourced from PubChem (CID 15062136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).