2,3-ditert-butylthiirane

C10H20S — CID 20734861

IUPAC2,3-ditert-butylthiirane
SMILESCC(C)(C)C1SC1C(C)(C)C
InChIInChI=1S/C10H20S/c1-9(2,3)7-8(11-7)10(4,5)6/h7-8H,1-6H3
InChIKeySUKBJBHRMICECN-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.56
Rot. Bonds

About 2,3-ditert-butylthiirane

2,3-ditert-butylthiirane (PubChem CID 20734861) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is 2,3-ditert-butylthiirane.

Molecular Properties

Compound Name2,3-ditert-butylthiirane
PubChem CID20734861
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name2,3-ditert-butylthiirane
SMILESCC(C)(C)C1SC1C(C)(C)C
InChIInChI=1S/C10H20S/c1-9(2,3)7-8(11-7)10(4,5)6/h7-8H,1-6H3
InChIKeySUKBJBHRMICECN-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 53.56
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?
The IUPAC name of 2,3-ditert-butylthiirane (CID 20734861) is 2,3-ditert-butylthiirane.
What is the SMILES notation for 2,3-ditert-butylthiirane?
The canonical SMILES for 2,3-ditert-butylthiirane is CC(C)(C)C1SC1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butylthiirane?
The InChIKey is SUKBJBHRMICECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-9(2,3)7-8(11-7)10(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,3-ditert-butylthiirane?
2,3-ditert-butylthiirane has a molecular weight of 172.34 g/mol, XLogP of 3.56, 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 is sourced from PubChem (CID 20734861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).