2,3-ditert-butylthiirane 1,1-dioxide

C10H20O2S — CID 12635400

IUPAC2,3-ditert-butylthiirane 1,1-dioxide
SMILESCC(C)(C)C1C(C(C)(C)C)S1(=O)=O
InChIInChI=1S/C10H20O2S/c1-9(2,3)7-8(10(4,5)6)13(7,11)12/h7-8H,1-6H3
InChIKeyCKZNBLBLDSKBBZ-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.24
Rot. Bonds

About 2,3-ditert-butylthiirane 1,1-dioxide

2,3-ditert-butylthiirane 1,1-dioxide (PubChem CID 12635400) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 2,3-ditert-butylthiirane 1,1-dioxide.

Molecular Properties

Compound Name2,3-ditert-butylthiirane 1,1-dioxide
PubChem CID12635400
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name2,3-ditert-butylthiirane 1,1-dioxide
SMILESCC(C)(C)C1C(C(C)(C)C)S1(=O)=O
InChIInChI=1S/C10H20O2S/c1-9(2,3)7-8(10(4,5)6)13(7,11)12/h7-8H,1-6H3
InChIKeyCKZNBLBLDSKBBZ-UHFFFAOYSA-N
XLogP2.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Cambridge id 5104102
CID 2172840
2,3-Ditert-butyl-1-fluorosulfonyloxy-1-methylthiirane
CID 134926547
3-(Butylsulfonyl)-2,2-dimethylbutane
CID 129805925
2,3-Ditert-butylthiirane 1-oxide
CID 58907312
(2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide
CID 134886641
1-Ethylsulfonyl-4,4-dimethylpentane
CID 11148231
1-Ethylsulfonyl-3,3-dimethylbutane
CID 11367335
4,4-Dimethylthiepane 1,1-dioxide
CID 18723218
3-Butylsulfonyl-2-methylhexane
CID 20373455
1-Tert-butylsulfonyl-4,4-dimethylpentane
CID 20657893
1-(2,2-Dimethylpropylsulfonyl)-6,6-dimethylheptane
CID 20765245
3-(2,2-Dimethylpropyl)thiolane 1,1-dioxide
CID 21056553

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylthiirane 1,1-dioxide?
The IUPAC name of 2,3-ditert-butylthiirane 1,1-dioxide (CID 12635400) is 2,3-ditert-butylthiirane 1,1-dioxide.
What is the SMILES notation for 2,3-ditert-butylthiirane 1,1-dioxide?
The canonical SMILES for 2,3-ditert-butylthiirane 1,1-dioxide is CC(C)(C)C1C(C(C)(C)C)S1(=O)=O.
What is the InChIKey of 2,3-ditert-butylthiirane 1,1-dioxide?
The InChIKey is CKZNBLBLDSKBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-9(2,3)7-8(10(4,5)6)13(7,11)12/h7-8H,1-6H3.
What are the key properties of 2,3-ditert-butylthiirane 1,1-dioxide?
2,3-ditert-butylthiirane 1,1-dioxide has a molecular weight of 204.33 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butylthiirane 1,1-dioxide is sourced from PubChem (CID 12635400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).