2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol

C11H16S2 — CID 90743695

IUPAC2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol
SMILESCC(C)(S)c1cc2c(s1)CCCC2
InChIInChI=1S/C11H16S2/c1-11(2,12)10-7-8-5-3-4-6-9(8)13-10/h7,12H,3-6H2,1-2H3
InChIKeyRYCWOCUQUVYTEX-UHFFFAOYSA-N
MW212.38 g/mol
LogP3.79
Rot. Bonds1

About 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol

2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol (PubChem CID 90743695) has the molecular formula C11H16S2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol
PubChem CID90743695
Molecular FormulaC11H16S2
Molecular Weight212.38 g/mol
Exact Mass212.07
IUPAC Name2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol
SMILESCC(C)(S)c1cc2c(s1)CCCC2
InChIInChI=1S/C11H16S2/c1-11(2,12)10-7-8-5-3-4-6-9(8)13-10/h7,12H,3-6H2,1-2H3
InChIKeyRYCWOCUQUVYTEX-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-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-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol?
The IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol (CID 90743695) is 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol is CC(C)(S)c1cc2c(s1)CCCC2.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol?
The InChIKey is RYCWOCUQUVYTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S2/c1-11(2,12)10-7-8-5-3-4-6-9(8)13-10/h7,12H,3-6H2,1-2H3.
What are the key properties of 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol?
2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol has a molecular weight of 212.38 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propane-2-thiol is sourced from PubChem (CID 90743695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).