3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane

C9H14S2 — CID 22988823

IUPAC3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane
SMILESC1CC2SC2CC1CC1CS1
InChIInChI=1S/C9H14S2/c1-2-8-9(11-8)4-6(1)3-7-5-10-7/h6-9H,1-5H2
InChIKeyBHFLBPOXBMMPHX-UHFFFAOYSA-N
MW186.34 g/mol
LogP2.78
Rot. Bonds2

About 3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane

3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane (PubChem CID 22988823) has the molecular formula C9H14S2 and a molecular weight of 186.34 g/mol. Its IUPAC name is 3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane
PubChem CID22988823
Molecular FormulaC9H14S2
Molecular Weight186.34 g/mol
Exact Mass186.05
IUPAC Name3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane
SMILESC1CC2SC2CC1CC1CS1
InChIInChI=1S/C9H14S2/c1-2-8-9(11-8)4-6(1)3-7-5-10-7/h6-9H,1-5H2
InChIKeyBHFLBPOXBMMPHX-UHFFFAOYSA-N
XLogP2.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane 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 3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane?
The IUPAC name of 3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane (CID 22988823) is 3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane is C1CC2SC2CC1CC1CS1.
What is the InChIKey of 3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane?
The InChIKey is BHFLBPOXBMMPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S2/c1-2-8-9(11-8)4-6(1)3-7-5-10-7/h6-9H,1-5H2.
What are the key properties of 3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane?
3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane has a molecular weight of 186.34 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiiran-2-ylmethyl)-7-thiabicyclo[4.1.0]heptane is sourced from PubChem (CID 22988823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).