4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide

C12H13ClF3NO2S — CID 1478197

IUPAC4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H13ClF3NO2S/c13-11-2-1-9(7-10(11)12(14,15)16)8-17-3-5-20(18,19)6-4-17/h1-2,7H,3-6,8H2
InChIKeySWRUGUMWLZDJIH-UHFFFAOYSA-N
MW327.76 g/mol
LogP2.59
Rot. Bonds2

About 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide

4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 1478197) has the molecular formula C12H13ClF3NO2S and a molecular weight of 327.76 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID1478197
Molecular FormulaC12H13ClF3NO2S
Molecular Weight327.76 g/mol
Exact Mass327.03
IUPAC Name4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H13ClF3NO2S/c13-11-2-1-9(7-10(11)12(14,15)16)8-17-3-5-20(18,19)6-4-17/h1-2,7H,3-6,8H2
InChIKeySWRUGUMWLZDJIH-UHFFFAOYSA-N
XLogP2.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide (CID 1478197) is 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is SWRUGUMWLZDJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2S/c13-11-2-1-9(7-10(11)12(14,15)16)8-17-3-5-20(18,19)6-4-17/h1-2,7H,3-6,8H2.
What are the key properties of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 327.76 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 1478197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).