(3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C12H14BrNO3S — CID 79458140

IUPAC(3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1Br
InChIInChI=1S/C12H14BrNO3S/c1-9-2-3-10(8-11(9)13)12(15)14-4-6-18(16,17)7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyIPOYRSBBFGTUFY-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.63
Rot. Bonds1

About (3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

(3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 79458140) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID79458140
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name(3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1Br
InChIInChI=1S/C12H14BrNO3S/c1-9-2-3-10(8-11(9)13)12(15)14-4-6-18(16,17)7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyIPOYRSBBFGTUFY-UHFFFAOYSA-N
XLogP1.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
(3-bromo-4-fluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103707270
6-azaspiro[2.5]octan-6-yl-(3-bromo-4-methylphenyl)methanone
CID 167530654
(1,1-dioxo-1,4-thiazinan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103955999
(3-bromo-4-methylphenyl)-piperazin-1-ylmethanone
CID 81469486
1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 79466924
[4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 81449740
(3-bromo-4-methylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563275
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 168511358
(2-bromo-4-pyridinyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103755134
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
CID 81360577

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 79458140) is (3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is Cc1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is IPOYRSBBFGTUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-9-2-3-10(8-11(9)13)12(15)14-4-6-18(16,17)7-5-14/h2-3,8H,4-7H2,1H3.
What are the key properties of (3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
(3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 332.22 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 79458140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).