(4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone

C12H14BrNO2S — CID 56826294

IUPAC(4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCc1cc(Br)ccc1C(=O)N1CCS(=O)CC1
InChIInChI=1S/C12H14BrNO2S/c1-9-8-10(13)2-3-11(9)12(15)14-4-6-17(16)7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyYWQRTEUDUSFBPA-UHFFFAOYSA-N
MW316.22 g/mol
LogP1.96
Rot. Bonds1

About (4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone

(4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 56826294) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID56826294
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name(4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCc1cc(Br)ccc1C(=O)N1CCS(=O)CC1
InChIInChI=1S/C12H14BrNO2S/c1-9-8-10(13)2-3-11(9)12(15)14-4-6-17(16)7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyYWQRTEUDUSFBPA-UHFFFAOYSA-N
XLogP1.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-2-methylphenyl)-piperazin-1-ylmethanone
CID 43629489
(4-bromo-2-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648533
(4-bromo-2-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43630038
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride
CID 119518483
(4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 172646801
[1-(4-bromo-2-methylbenzoyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 55850164
(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 69150661
(4-bromo-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43630039
(4-bromo-2-methylphenyl)-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone
CID 58484748
(3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 54976973
(2,4-dichlorophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 110721545

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 56826294) is (4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone is Cc1cc(Br)ccc1C(=O)N1CCS(=O)CC1.
What is the InChIKey of (4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is YWQRTEUDUSFBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-9-8-10(13)2-3-11(9)12(15)14-4-6-17(16)7-5-14/h2-3,8H,4-7H2,1H3.
What are the key properties of (4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
(4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 316.22 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 56826294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).