2,2-ditert-butyl-3-ethenylthiirane

C12H22S — CID 12512288

IUPAC2,2-ditert-butyl-3-ethenylthiirane
SMILESC=CC1SC1(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H22S/c1-8-9-12(13-9,10(2,3)4)11(5,6)7/h8-9H,1H2,2-7H3
InChIKeyBBPVLIWQSVFQKC-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.12
Rot. Bonds1

About 2,2-ditert-butyl-3-ethenylthiirane

2,2-ditert-butyl-3-ethenylthiirane (PubChem CID 12512288) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 2,2-ditert-butyl-3-ethenylthiirane.

Molecular Properties

Compound Name2,2-ditert-butyl-3-ethenylthiirane
PubChem CID12512288
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name2,2-ditert-butyl-3-ethenylthiirane
SMILESC=CC1SC1(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H22S/c1-8-9-12(13-9,10(2,3)4)11(5,6)7/h8-9H,1H2,2-7H3
InChIKeyBBPVLIWQSVFQKC-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,2-ditert-butyl-3H-thiophene
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3,3-di(propan-2-yl)-2H-thiophene
CID 58055896
3,3-Di(propan-2-yl)-2,4-dihydrothiopyran
CID 58055924
4,4-Di(propan-2-yl)-2,3-dihydrothiopyran
CID 58055974
4-tert-butyl-3,4-dihydro-2H-thiopyran
CID 58408014
3-Methyl-3-propan-2-yl-2,4-dihydrothiopyran
CID 68060335
4-Methyl-4-propan-2-yl-2,3-dihydrothiopyran
CID 68060340
(Z)-1-(2,3-dimethylpentan-3-ylsulfanyl)-3,3-dimethylpent-1-ene
CID 88244992
4-(Tert-butylsulfanylmethyl)-4-methylhex-1-ene
CID 88878088
4-(Tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene
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(Z)-3-ethyl-3-methyl-1-(3-methylhexan-3-ylsulfanyl)pent-1-ene
CID 89100890

Frequently Asked Questions

What is the IUPAC name of 2,2-ditert-butyl-3-ethenylthiirane?
The IUPAC name of 2,2-ditert-butyl-3-ethenylthiirane (CID 12512288) is 2,2-ditert-butyl-3-ethenylthiirane.
What is the SMILES notation for 2,2-ditert-butyl-3-ethenylthiirane?
The canonical SMILES for 2,2-ditert-butyl-3-ethenylthiirane is C=CC1SC1(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2-ditert-butyl-3-ethenylthiirane?
The InChIKey is BBPVLIWQSVFQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-8-9-12(13-9,10(2,3)4)11(5,6)7/h8-9H,1H2,2-7H3.
What are the key properties of 2,2-ditert-butyl-3-ethenylthiirane?
2,2-ditert-butyl-3-ethenylthiirane has a molecular weight of 198.37 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-ditert-butyl-3-ethenylthiirane is sourced from PubChem (CID 12512288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).