2-butan-2-ylthiirane

C6H12S — CID 21044087

IUPAC2-butan-2-ylthiirane
SMILESCCC(C)C1CS1
InChIInChI=1S/C6H12S/c1-3-5(2)6-4-7-6/h5-6H,3-4H2,1-2H3
InChIKeyTXJNLHVXFGCIEF-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.15
Rot. Bonds2

About 2-butan-2-ylthiirane

2-butan-2-ylthiirane (PubChem CID 21044087) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is 2-butan-2-ylthiirane.

Molecular Properties

Compound Name2-butan-2-ylthiirane
PubChem CID21044087
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name2-butan-2-ylthiirane
SMILESCCC(C)C1CS1
InChIInChI=1S/C6H12S/c1-3-5(2)6-4-7-6/h5-6H,3-4H2,1-2H3
InChIKeyTXJNLHVXFGCIEF-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.15
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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Related Compounds

2-(Propan-2-yl)thiirane
CID 14197234
2-Methyl,2-ethyl-thiirane
CID 57110377
(2R,3R)-2-ethyl-2,3-dimethylthiirane
CID 134928594
2,2-Di(propan-2-yl)thiirane
CID 14471814
2-Methylsulfanylethylcyclopropane
CID 23403340
3-(Methylsulfanylmethyl)pentane
CID 23568671
3-Methyl-1-methylsulfanylpentane
CID 53656153
3-Methyl-2-methylsulfanylpentane
CID 53777839
4-(Thiiran-2-yl)pentane-2-thiol
CID 57258298
2,2-Diethylthiirane
CID 57826965
2-Methyl-3-propan-2-ylthiirane
CID 85618081
2-Methyl-2-propan-2-ylthiirane
CID 88930358

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylthiirane?
The IUPAC name of 2-butan-2-ylthiirane (CID 21044087) is 2-butan-2-ylthiirane.
What is the SMILES notation for 2-butan-2-ylthiirane?
The canonical SMILES for 2-butan-2-ylthiirane is CCC(C)C1CS1.
What is the InChIKey of 2-butan-2-ylthiirane?
The InChIKey is TXJNLHVXFGCIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-3-5(2)6-4-7-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-butan-2-ylthiirane?
2-butan-2-ylthiirane has a molecular weight of 116.23 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylthiirane is sourced from PubChem (CID 21044087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).