1-ethylsulfanyl-3-methylbutane

C7H16S — CID 525502

IUPAC1-ethylsulfanyl-3-methylbutane
SMILESCCSCCC(C)C
InChIInChI=1S/C7H16S/c1-4-8-6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyAGKOQHSTPVLJSQ-UHFFFAOYSA-N
MW132.27 g/mol
LogP2.79
Rot. Bonds4

About 1-ethylsulfanyl-3-methylbutane

1-ethylsulfanyl-3-methylbutane (PubChem CID 525502) has the molecular formula C7H16S and a molecular weight of 132.27 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-methylbutane.

Molecular Properties

Compound Name1-ethylsulfanyl-3-methylbutane
PubChem CID525502
Molecular FormulaC7H16S
Molecular Weight132.27 g/mol
Exact Mass132.10
IUPAC Name1-ethylsulfanyl-3-methylbutane
SMILESCCSCCC(C)C
InChIInChI=1S/C7H16S/c1-4-8-6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyAGKOQHSTPVLJSQ-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethylsulfanyl-3-methylbutane 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-methylbutane?
The IUPAC name of 1-ethylsulfanyl-3-methylbutane (CID 525502) is 1-ethylsulfanyl-3-methylbutane.
What is the SMILES notation for 1-ethylsulfanyl-3-methylbutane?
The canonical SMILES for 1-ethylsulfanyl-3-methylbutane is CCSCCC(C)C.
What is the InChIKey of 1-ethylsulfanyl-3-methylbutane?
The InChIKey is AGKOQHSTPVLJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S/c1-4-8-6-5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 1-ethylsulfanyl-3-methylbutane?
1-ethylsulfanyl-3-methylbutane has a molecular weight of 132.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-methylbutane is sourced from PubChem (CID 525502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).