2-methyl-2-propan-2-ylthiirane

C6H12S — CID 88930358

IUPAC2-methyl-2-propan-2-ylthiirane
SMILESCC(C)C1(C)CS1
InChIInChI=1S/C6H12S/c1-5(2)6(3)4-7-6/h5H,4H2,1-3H3
InChIKeyDPTMULCSSQJYJL-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.15
Rot. Bonds1

About 2-methyl-2-propan-2-ylthiirane

2-methyl-2-propan-2-ylthiirane (PubChem CID 88930358) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is 2-methyl-2-propan-2-ylthiirane.

Molecular Properties

Compound Name2-methyl-2-propan-2-ylthiirane
PubChem CID88930358
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name2-methyl-2-propan-2-ylthiirane
SMILESCC(C)C1(C)CS1
InChIInChI=1S/C6H12S/c1-5(2)6(3)4-7-6/h5H,4H2,1-3H3
InChIKeyDPTMULCSSQJYJL-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-propan-2-ylthiirane?
The IUPAC name of 2-methyl-2-propan-2-ylthiirane (CID 88930358) is 2-methyl-2-propan-2-ylthiirane.
What is the SMILES notation for 2-methyl-2-propan-2-ylthiirane?
The canonical SMILES for 2-methyl-2-propan-2-ylthiirane is CC(C)C1(C)CS1.
What is the InChIKey of 2-methyl-2-propan-2-ylthiirane?
The InChIKey is DPTMULCSSQJYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-5(2)6(3)4-7-6/h5H,4H2,1-3H3.
What are the key properties of 2-methyl-2-propan-2-ylthiirane?
2-methyl-2-propan-2-ylthiirane has a molecular weight of 116.23 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-propan-2-ylthiirane is sourced from PubChem (CID 88930358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).