(2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone

C13H16BrNOS — CID 81002713

IUPAC(2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCSCC2C)c1
InChIInChI=1S/C13H16BrNOS/c1-9-3-4-12(14)11(7-9)13(16)15-5-6-17-8-10(15)2/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyHPFUODUMDISMEA-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.34
Rot. Bonds1

About (2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone

(2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone (PubChem CID 81002713) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
PubChem CID81002713
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name(2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCSCC2C)c1
InChIInChI=1S/C13H16BrNOS/c1-9-3-4-12(14)11(7-9)13(16)15-5-6-17-8-10(15)2/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyHPFUODUMDISMEA-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-5-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756036
(2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755048
(3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 114011365
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
(5-fluoro-2-hydroxyphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 115299119
(2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 107030386
4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 78980529
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone
CID 81109880
2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid
CID 114199819
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904
(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81116731

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone (CID 81002713) is (2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone is Cc1ccc(Br)c(C(=O)N2CCSCC2C)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone?
The InChIKey is HPFUODUMDISMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-9-3-4-12(14)11(7-9)13(16)15-5-6-17-8-10(15)2/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of (2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone?
(2-bromo-5-methylphenyl)-(3-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-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 81002713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).