2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide

C7H12OS2 — CID 151558532

IUPAC2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide
SMILESCC1SC1CC1C(C)S1=O
InChIInChI=1S/C7H12OS2/c1-4-6(9-4)3-7-5(2)10(7)8/h4-7H,3H2,1-2H3
InChIKeyQBZNTSAMGVGQMS-UHFFFAOYSA-N
MW176.31 g/mol
LogP1.40
Rot. Bonds2

About 2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide

2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide (PubChem CID 151558532) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide.

Molecular Properties

Compound Name2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide
PubChem CID151558532
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide
SMILESCC1SC1CC1C(C)S1=O
InChIInChI=1S/C7H12OS2/c1-4-6(9-4)3-7-5(2)10(7)8/h4-7H,3H2,1-2H3
InChIKeyQBZNTSAMGVGQMS-UHFFFAOYSA-N
XLogP1.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide 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-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide?
The IUPAC name of 2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide (CID 151558532) is 2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide.
What is the SMILES notation for 2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide?
The canonical SMILES for 2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide is CC1SC1CC1C(C)S1=O.
What is the InChIKey of 2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide?
The InChIKey is QBZNTSAMGVGQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-4-6(9-4)3-7-5(2)10(7)8/h4-7H,3H2,1-2H3.
What are the key properties of 2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide?
2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide has a molecular weight of 176.31 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methylthiiran-2-yl)methyl]thiirane 1-oxide is sourced from PubChem (CID 151558532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).