(2S)-2-butylthiirane

C6H12S — CID 100985328

IUPAC(2S)-2-butylthiirane
SMILESCCCC[C@H]1CS1
InChIInChI=1S/C6H12S/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyHVXDIOUHEROBPI-LURJTMIESA-N
MW116.23 g/mol
LogP2.29
Rot. Bonds3

About (2S)-2-butylthiirane

(2S)-2-butylthiirane (PubChem CID 100985328) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is (2S)-2-butylthiirane.

Molecular Properties

Compound Name(2S)-2-butylthiirane
PubChem CID100985328
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name(2S)-2-butylthiirane
SMILESCCCC[C@H]1CS1
InChIInChI=1S/C6H12S/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyHVXDIOUHEROBPI-LURJTMIESA-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 (2S)-2-butylthiirane?
The IUPAC name of (2S)-2-butylthiirane (CID 100985328) is (2S)-2-butylthiirane.
What is the SMILES notation for (2S)-2-butylthiirane?
The canonical SMILES for (2S)-2-butylthiirane is CCCC[C@H]1CS1.
What is the InChIKey of (2S)-2-butylthiirane?
The InChIKey is HVXDIOUHEROBPI-LURJTMIESA-N. The full InChI is InChI=1S/C6H12S/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-butylthiirane?
(2S)-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 (2S)-2-butylthiirane is sourced from PubChem (CID 100985328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).