1-ethylsulfanyl-3-methylbuta-1,3-diene

C7H12S — CID 567276

IUPAC1-ethylsulfanyl-3-methylbuta-1,3-diene
SMILESC=C(C)C=CSCC
InChIInChI=1S/C7H12S/c1-4-8-6-5-7(2)3/h5-6H,2,4H2,1,3H3
InChIKeyFQARMWMWBYNDJR-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.83
Rot. Bonds3

About 1-ethylsulfanyl-3-methylbuta-1,3-diene

1-ethylsulfanyl-3-methylbuta-1,3-diene (PubChem CID 567276) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name1-ethylsulfanyl-3-methylbuta-1,3-diene
PubChem CID567276
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name1-ethylsulfanyl-3-methylbuta-1,3-diene
SMILESC=C(C)C=CSCC
InChIInChI=1S/C7H12S/c1-4-8-6-5-7(2)3/h5-6H,2,4H2,1,3H3
InChIKeyFQARMWMWBYNDJR-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethylsulfanyl-3-methylbuta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3-methylbuta-1,3-diene?
The IUPAC name of 1-ethylsulfanyl-3-methylbuta-1,3-diene (CID 567276) is 1-ethylsulfanyl-3-methylbuta-1,3-diene.
What is the SMILES notation for 1-ethylsulfanyl-3-methylbuta-1,3-diene?
The canonical SMILES for 1-ethylsulfanyl-3-methylbuta-1,3-diene is C=C(C)C=CSCC.
What is the InChIKey of 1-ethylsulfanyl-3-methylbuta-1,3-diene?
The InChIKey is FQARMWMWBYNDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-4-8-6-5-7(2)3/h5-6H,2,4H2,1,3H3.
What are the key properties of 1-ethylsulfanyl-3-methylbuta-1,3-diene?
1-ethylsulfanyl-3-methylbuta-1,3-diene has a molecular weight of 128.24 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-methylbuta-1,3-diene is sourced from PubChem (CID 567276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).