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

C7H12OS2 — CID 151331835

IUPAC2-(3-propylthiiran-2-yl)thiirane 1-oxide
SMILESCCCC1SC1C1CS1=O
InChIInChI=1S/C7H12OS2/c1-2-3-5-7(9-5)6-4-10(6)8/h5-7H,2-4H2,1H3
InChIKeyOIPUUDWFJQZUPA-UHFFFAOYSA-N
MW176.31 g/mol
LogP1.40
Rot. Bonds3

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

2-(3-propylthiiran-2-yl)thiirane 1-oxide (PubChem CID 151331835) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 2-(3-propylthiiran-2-yl)thiirane 1-oxide.

Molecular Properties

Compound Name2-(3-propylthiiran-2-yl)thiirane 1-oxide
PubChem CID151331835
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name2-(3-propylthiiran-2-yl)thiirane 1-oxide
SMILESCCCC1SC1C1CS1=O
InChIInChI=1S/C7H12OS2/c1-2-3-5-7(9-5)6-4-10(6)8/h5-7H,2-4H2,1H3
InChIKeyOIPUUDWFJQZUPA-UHFFFAOYSA-N
XLogP1.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propylthiiran-2-yl)thiirane 1-oxide?
The IUPAC name of 2-(3-propylthiiran-2-yl)thiirane 1-oxide (CID 151331835) is 2-(3-propylthiiran-2-yl)thiirane 1-oxide.
What is the SMILES notation for 2-(3-propylthiiran-2-yl)thiirane 1-oxide?
The canonical SMILES for 2-(3-propylthiiran-2-yl)thiirane 1-oxide is CCCC1SC1C1CS1=O.
What is the InChIKey of 2-(3-propylthiiran-2-yl)thiirane 1-oxide?
The InChIKey is OIPUUDWFJQZUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-2-3-5-7(9-5)6-4-10(6)8/h5-7H,2-4H2,1H3.
What are the key properties of 2-(3-propylthiiran-2-yl)thiirane 1-oxide?
2-(3-propylthiiran-2-yl)thiirane 1-oxide has a molecular weight of 176.31 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propylthiiran-2-yl)thiirane 1-oxide is sourced from PubChem (CID 151331835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).