4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol

C8H16O3S — CID 118901715

IUPAC4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol
SMILES[2H]C1(O)CS(=O)(=O)CC1C(C)(C)C
InChIInChI=1S/C8H16O3S/c1-8(2,3)6-4-12(10,11)5-7(6)9/h6-7,9H,4-5H2,1-3H3/i7D
InChIKeyCVFDFZHIPWMADN-WHRKIXHSSA-N
MW193.29 g/mol
LogP0.44
Rot. Bonds

About 4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol

4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol (PubChem CID 118901715) has the molecular formula C8H16O3S and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol
PubChem CID118901715
Molecular FormulaC8H16O3S
Molecular Weight193.29 g/mol
Exact Mass193.09
IUPAC Name4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol
SMILES[2H]C1(O)CS(=O)(=O)CC1C(C)(C)C
InChIInChI=1S/C8H16O3S/c1-8(2,3)6-4-12(10,11)5-7(6)9/h6-7,9H,4-5H2,1-3H3/i7D
InChIKeyCVFDFZHIPWMADN-WHRKIXHSSA-N
XLogP0.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol (CID 118901715) is 4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol is [2H]C1(O)CS(=O)(=O)CC1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol?
The InChIKey is CVFDFZHIPWMADN-WHRKIXHSSA-N. The full InChI is InChI=1S/C8H16O3S/c1-8(2,3)6-4-12(10,11)5-7(6)9/h6-7,9H,4-5H2,1-3H3/i7D.
What are the key properties of 4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol?
4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol has a molecular weight of 193.29 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 118901715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).