2-butylthiirane

C6H12S — CID 10931418

IUPAC2-butylthiirane
SMILESCCCCC1CS1
InChIInChI=1S/C6H12S/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3
InChIKeyHVXDIOUHEROBPI-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.29
Rot. Bonds3

About 2-butylthiirane

2-butylthiirane (PubChem CID 10931418) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is 2-butylthiirane.

Molecular Properties

Compound Name2-butylthiirane
PubChem CID10931418
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name2-butylthiirane
SMILESCCCCC1CS1
InChIInChI=1S/C6H12S/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3
InChIKeyHVXDIOUHEROBPI-UHFFFAOYSA-N
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.29
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?
The IUPAC name of 2-butylthiirane (CID 10931418) is 2-butylthiirane.
What is the SMILES notation for 2-butylthiirane?
The canonical SMILES for 2-butylthiirane is CCCCC1CS1.
What is the InChIKey of 2-butylthiirane?
The InChIKey is HVXDIOUHEROBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3.
What are the key properties of 2-butylthiirane?
2-butylthiirane has a molecular weight of 116.23 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylthiirane is sourced from PubChem (CID 10931418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).