2-(3-methylthiiran-2-yl)thiirane 1-oxide

C5H8OS2 — CID 150711164

IUPAC2-(3-methylthiiran-2-yl)thiirane 1-oxide
SMILESCC1SC1C1CS1=O
InChIInChI=1S/C5H8OS2/c1-3-5(7-3)4-2-8(4)6/h3-5H,2H2,1H3
InChIKeyJNXJQPGDLCAWTF-UHFFFAOYSA-N
MW148.25 g/mol
LogP0.62
Rot. Bonds1

About 2-(3-methylthiiran-2-yl)thiirane 1-oxide

2-(3-methylthiiran-2-yl)thiirane 1-oxide (PubChem CID 150711164) has the molecular formula C5H8OS2 and a molecular weight of 148.25 g/mol. Its IUPAC name is 2-(3-methylthiiran-2-yl)thiirane 1-oxide.

Molecular Properties

Compound Name2-(3-methylthiiran-2-yl)thiirane 1-oxide
PubChem CID150711164
Molecular FormulaC5H8OS2
Molecular Weight148.25 g/mol
Exact Mass148.00
IUPAC Name2-(3-methylthiiran-2-yl)thiirane 1-oxide
SMILESCC1SC1C1CS1=O
InChIInChI=1S/C5H8OS2/c1-3-5(7-3)4-2-8(4)6/h3-5H,2H2,1H3
InChIKeyJNXJQPGDLCAWTF-UHFFFAOYSA-N
XLogP0.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 50.62
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 2-(3-methylthiiran-2-yl)thiirane 1-oxide?
The IUPAC name of 2-(3-methylthiiran-2-yl)thiirane 1-oxide (CID 150711164) is 2-(3-methylthiiran-2-yl)thiirane 1-oxide.
What is the SMILES notation for 2-(3-methylthiiran-2-yl)thiirane 1-oxide?
The canonical SMILES for 2-(3-methylthiiran-2-yl)thiirane 1-oxide is CC1SC1C1CS1=O.
What is the InChIKey of 2-(3-methylthiiran-2-yl)thiirane 1-oxide?
The InChIKey is JNXJQPGDLCAWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS2/c1-3-5(7-3)4-2-8(4)6/h3-5H,2H2,1H3.
What are the key properties of 2-(3-methylthiiran-2-yl)thiirane 1-oxide?
2-(3-methylthiiran-2-yl)thiirane 1-oxide has a molecular weight of 148.25 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthiiran-2-yl)thiirane 1-oxide is sourced from PubChem (CID 150711164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).