(2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone

C13H16BrNOS — CID 115766000

IUPAC(2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCSC(C)C2)c(Br)c1
InChIInChI=1S/C13H16BrNOS/c1-9-3-4-11(12(14)7-9)13(16)15-5-6-17-10(2)8-15/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyPXLOZQSGNGBSPS-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.34
Rot. Bonds1

About (2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone

(2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone (PubChem CID 115766000) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone
PubChem CID115766000
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name(2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCSC(C)C2)c(Br)c1
InChIInChI=1S/C13H16BrNOS/c1-9-3-4-11(12(14)7-9)13(16)15-5-6-17-10(2)8-15/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyPXLOZQSGNGBSPS-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113337887
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
(2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611669
(2-chloro-3-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611734
(3-hydroxy-4-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115696759
3-(2-methylthiomorpholine-4-carbonyl)-1H-pyridin-4-one
CID 103337464
(2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone
CID 97007221
5-(2-methylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
CID 115730350
(2-bromo-4-methylphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103848525
(2-fluoro-3-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 107363058
(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611698

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone?
The IUPAC name of (2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone (CID 115766000) is (2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone is Cc1ccc(C(=O)N2CCSC(C)C2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone?
The InChIKey is PXLOZQSGNGBSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-9-3-4-11(12(14)7-9)13(16)15-5-6-17-10(2)8-15/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of (2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone?
(2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone has a molecular weight of 314.25 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 115766000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).