4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide

C24H48O3S3 — CID 161351833

IUPAC4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide
SMILESCC(C)(C)C1CCS(=O)C1.CC(C)(C)C1CCS(=O)CC1.CC(C)(C)C1CS(=O)C1
InChIInChI=1S/C9H18OS.C8H16OS.C7H14OS/c1-9(2,3)8-4-6-11(10)7-5-8;1-8(2,3)7-4-5-10(9)6-7;1-7(2,3)6-4-9(8)5-6/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyVOAIMCVCNPDOIU-UHFFFAOYSA-N
MW480.85 g/mol
LogP5.40
Rot. Bonds

About 4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide

4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide (PubChem CID 161351833) has the molecular formula C24H48O3S3 and a molecular weight of 480.85 g/mol. Its IUPAC name is 4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide.

Molecular Properties

Compound Name4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide
PubChem CID161351833
Molecular FormulaC24H48O3S3
Molecular Weight480.85 g/mol
Exact Mass480.28
IUPAC Name4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide
SMILESCC(C)(C)C1CCS(=O)C1.CC(C)(C)C1CCS(=O)CC1.CC(C)(C)C1CS(=O)C1
InChIInChI=1S/C9H18OS.C8H16OS.C7H14OS/c1-9(2,3)8-4-6-11(10)7-5-8;1-8(2,3)7-4-5-10(9)6-7;1-7(2,3)6-4-9(8)5-6/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyVOAIMCVCNPDOIU-UHFFFAOYSA-N
XLogP5.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.85
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-ditert-butylcycloheptane
CID 58579546
4-methylthiane 1-oxide;hydrate
CID 144515391
tert-butylcyclobutane;tert-butylcyclohexane;ethane
CID 167597631
4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol
CID 106349010
tert-butylcyclohexane;sulfuryl dichloride
CID 175416889
tert-butylcyclopentadecane
CID 164774831
tert-butylcyclopentane;tert-butylcyclopropane
CID 160905619
(1S,3R)-1-oxothiolan-3-amine
CID 95566573
ethane;N-methyl-1-oxothian-4-amine
CID 144580685
3-(2,2-dimethylpropyl)thietane 1-oxide
CID 90275865
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;ethane;methane
CID 160918064
4-tert-butylcyclohexan-1-one
CID 7392

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide?
The IUPAC name of 4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide (CID 161351833) is 4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide.
What is the SMILES notation for 4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide?
The canonical SMILES for 4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide is CC(C)(C)C1CCS(=O)C1.CC(C)(C)C1CCS(=O)CC1.CC(C)(C)C1CS(=O)C1.
What is the InChIKey of 4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide?
The InChIKey is VOAIMCVCNPDOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS.C8H16OS.C7H14OS/c1-9(2,3)8-4-6-11(10)7-5-8;1-8(2,3)7-4-5-10(9)6-7;1-7(2,3)6-4-9(8)5-6/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3.
What are the key properties of 4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide?
4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide has a molecular weight of 480.85 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide is sourced from PubChem (CID 161351833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).