2,3-ditert-butylthiirane 1-oxide

C10H20OS — CID 58907312

IUPAC2,3-ditert-butylthiirane 1-oxide
SMILESCC(C)(C)C1C(C(C)(C)C)S1=O
InChIInChI=1S/C10H20OS/c1-9(2,3)7-8(12(7)11)10(4,5)6/h7-8H,1-6H3
InChIKeyYGVOGJXPBKSMAX-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.58
Rot. Bonds

About 2,3-ditert-butylthiirane 1-oxide

2,3-ditert-butylthiirane 1-oxide (PubChem CID 58907312) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 2,3-ditert-butylthiirane 1-oxide.

Molecular Properties

Compound Name2,3-ditert-butylthiirane 1-oxide
PubChem CID58907312
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name2,3-ditert-butylthiirane 1-oxide
SMILESCC(C)(C)C1C(C(C)(C)C)S1=O
InChIInChI=1S/C10H20OS/c1-9(2,3)7-8(12(7)11)10(4,5)6/h7-8H,1-6H3
InChIKeyYGVOGJXPBKSMAX-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.58
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 2,3-ditert-butylthiirane 1-oxide?
The IUPAC name of 2,3-ditert-butylthiirane 1-oxide (CID 58907312) is 2,3-ditert-butylthiirane 1-oxide.
What is the SMILES notation for 2,3-ditert-butylthiirane 1-oxide?
The canonical SMILES for 2,3-ditert-butylthiirane 1-oxide is CC(C)(C)C1C(C(C)(C)C)S1=O.
What is the InChIKey of 2,3-ditert-butylthiirane 1-oxide?
The InChIKey is YGVOGJXPBKSMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-9(2,3)7-8(12(7)11)10(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,3-ditert-butylthiirane 1-oxide?
2,3-ditert-butylthiirane 1-oxide has a molecular weight of 188.34 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butylthiirane 1-oxide is sourced from PubChem (CID 58907312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).