2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

C13H18ClNO3S2 — CID 71854766

IUPAC2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC(C(=O)N1CCS(=O)(=O)C(C)(C)C1)c1ccc(Cl)s1
InChIInChI=1S/C13H18ClNO3S2/c1-9(10-4-5-11(14)19-10)12(16)15-6-7-20(17,18)13(2,3)8-15/h4-5,9H,6-8H2,1-3H3
InChIKeyDJWDISDSPLFICG-UHFFFAOYSA-N
MW335.88 g/mol
LogP2.54
Rot. Bonds2

About 2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 71854766) has the molecular formula C13H18ClNO3S2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID71854766
Molecular FormulaC13H18ClNO3S2
Molecular Weight335.88 g/mol
Exact Mass335.04
IUPAC Name2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC(C(=O)N1CCS(=O)(=O)C(C)(C)C1)c1ccc(Cl)s1
InChIInChI=1S/C13H18ClNO3S2/c1-9(10-4-5-11(14)19-10)12(16)15-6-7-20(17,18)13(2,3)8-15/h4-5,9H,6-8H2,1-3H3
InChIKeyDJWDISDSPLFICG-UHFFFAOYSA-N
XLogP2.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (CID 71854766) is 2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is CC(C(=O)N1CCS(=O)(=O)C(C)(C)C1)c1ccc(Cl)s1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is DJWDISDSPLFICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S2/c1-9(10-4-5-11(14)19-10)12(16)15-6-7-20(17,18)13(2,3)8-15/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 335.88 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 71854766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).