2-butylthiirane 1-oxide

C6H12OS — CID 86185532

IUPAC2-butylthiirane 1-oxide
SMILESCCCCC1CS1=O
InChIInChI=1S/C6H12OS/c1-2-3-4-6-5-8(6)7/h6H,2-5H2,1H3
InChIKeyKFUQARKVEFMVAT-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.31
Rot. Bonds3

About 2-butylthiirane 1-oxide

2-butylthiirane 1-oxide (PubChem CID 86185532) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-butylthiirane 1-oxide.

Molecular Properties

Compound Name2-butylthiirane 1-oxide
PubChem CID86185532
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2-butylthiirane 1-oxide
SMILESCCCCC1CS1=O
InChIInChI=1S/C6H12OS/c1-2-3-4-6-5-8(6)7/h6H,2-5H2,1H3
InChIKeyKFUQARKVEFMVAT-UHFFFAOYSA-N
XLogP1.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-butylthiirane 1-oxide?
The IUPAC name of 2-butylthiirane 1-oxide (CID 86185532) is 2-butylthiirane 1-oxide.
What is the SMILES notation for 2-butylthiirane 1-oxide?
The canonical SMILES for 2-butylthiirane 1-oxide is CCCCC1CS1=O.
What is the InChIKey of 2-butylthiirane 1-oxide?
The InChIKey is KFUQARKVEFMVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-2-3-4-6-5-8(6)7/h6H,2-5H2,1H3.
What are the key properties of 2-butylthiirane 1-oxide?
2-butylthiirane 1-oxide has a molecular weight of 132.23 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylthiirane 1-oxide is sourced from PubChem (CID 86185532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).