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

C8H12S2 — CID 22988818

IUPAC3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane
SMILESC1CC2SC2CC1C1CS1
InChIInChI=1S/C8H12S2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2
InChIKeyHOLSAWOGYGPVDZ-UHFFFAOYSA-N
MW172.32 g/mol
LogP2.39
Rot. Bonds1

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

3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane (PubChem CID 22988818) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is 3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane
PubChem CID22988818
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Name3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane
SMILESC1CC2SC2CC1C1CS1
InChIInChI=1S/C8H12S2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2
InChIKeyHOLSAWOGYGPVDZ-UHFFFAOYSA-N
XLogP2.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane?
The IUPAC name of 3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane (CID 22988818) is 3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane is C1CC2SC2CC1C1CS1.
What is the InChIKey of 3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane?
The InChIKey is HOLSAWOGYGPVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2.
What are the key properties of 3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane?
3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane has a molecular weight of 172.32 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiiran-2-yl)-7-thiabicyclo[4.1.0]heptane is sourced from PubChem (CID 22988818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).