4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane

C12H29NO2S — CID 159692556

IUPAC4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane
SMILESCC.CC.CC(C)(C)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H17NO2S.2C2H6/c1-8(2,3)9-4-6-12(10,11)7-5-9;2*1-2/h4-7H2,1-3H3;2*1-2H3
InChIKeyMWPFPVUHJPVWQU-UHFFFAOYSA-N
MW251.44 g/mol
LogP2.57
Rot. Bonds

About 4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane

4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane (PubChem CID 159692556) has the molecular formula C12H29NO2S and a molecular weight of 251.44 g/mol. Its IUPAC name is 4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane.

Molecular Properties

Compound Name4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane
PubChem CID159692556
Molecular FormulaC12H29NO2S
Molecular Weight251.44 g/mol
Exact Mass251.19
IUPAC Name4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane
SMILESCC.CC.CC(C)(C)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H17NO2S.2C2H6/c1-8(2,3)9-4-6-12(10,11)7-5-9;2*1-2/h4-7H2,1-3H3;2*1-2H3
InChIKeyMWPFPVUHJPVWQU-UHFFFAOYSA-N
XLogP2.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane?
The IUPAC name of 4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane (CID 159692556) is 4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane.
What is the SMILES notation for 4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane?
The canonical SMILES for 4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane is CC.CC.CC(C)(C)N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane?
The InChIKey is MWPFPVUHJPVWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S.2C2H6/c1-8(2,3)9-4-6-12(10,11)7-5-9;2*1-2/h4-7H2,1-3H3;2*1-2H3.
What are the key properties of 4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane?
4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane has a molecular weight of 251.44 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane is sourced from PubChem (CID 159692556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).