2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol

C11H18S3 — CID 14924223

IUPAC2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol
SMILESCCC(CC)(CS)CSc1cccs1
InChIInChI=1S/C11H18S3/c1-3-11(4-2,8-12)9-14-10-6-5-7-13-10/h5-7,12H,3-4,8-9H2,1-2H3
InChIKeyWZNZKTIPFKRCSN-UHFFFAOYSA-N
MW246.47 g/mol
LogP4.58
Rot. Bonds6

About 2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol

2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol (PubChem CID 14924223) has the molecular formula C11H18S3 and a molecular weight of 246.47 g/mol. Its IUPAC name is 2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol.

Molecular Properties

Compound Name2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol
PubChem CID14924223
Molecular FormulaC11H18S3
Molecular Weight246.47 g/mol
Exact Mass246.06
IUPAC Name2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol
SMILESCCC(CC)(CS)CSc1cccs1
InChIInChI=1S/C11H18S3/c1-3-11(4-2,8-12)9-14-10-6-5-7-13-10/h5-7,12H,3-4,8-9H2,1-2H3
InChIKeyWZNZKTIPFKRCSN-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol 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 2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol?
The IUPAC name of 2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol (CID 14924223) is 2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol.
What is the SMILES notation for 2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol?
The canonical SMILES for 2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol is CCC(CC)(CS)CSc1cccs1.
What is the InChIKey of 2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol?
The InChIKey is WZNZKTIPFKRCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S3/c1-3-11(4-2,8-12)9-14-10-6-5-7-13-10/h5-7,12H,3-4,8-9H2,1-2H3.
What are the key properties of 2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol?
2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol has a molecular weight of 246.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(thiophen-2-ylsulfanylmethyl)butane-1-thiol is sourced from PubChem (CID 14924223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).