(2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone

C14H18BrNOS — CID 113337887

IUPAC(2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCSC(C)(C)C2)c(Br)c1
InChIInChI=1S/C14H18BrNOS/c1-10-4-5-11(12(15)8-10)13(17)16-6-7-18-14(2,3)9-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyCNXYVXHSBOEZPT-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.73
Rot. Bonds1

About (2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone

(2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone (PubChem CID 113337887) has the molecular formula C14H18BrNOS and a molecular weight of 328.28 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
PubChem CID113337887
Molecular FormulaC14H18BrNOS
Molecular Weight328.28 g/mol
Exact Mass327.03
IUPAC Name(2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCSC(C)(C)C2)c(Br)c1
InChIInChI=1S/C14H18BrNOS/c1-10-4-5-11(12(15)8-10)13(17)16-6-7-18-14(2,3)9-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyCNXYVXHSBOEZPT-UHFFFAOYSA-N
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-chlorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113257745
(3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115683414
(2-bromo-5-chlorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113252544
(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113252527
(2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115766000
(2,2-dimethylthiomorpholin-4-yl)-(4-fluoro-2-iodophenyl)methanone
CID 103739958
(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone
CID 107300773
(3-amino-5-methyl-1-benzothiophen-2-yl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 107932579
5-(2,2-dimethylthiomorpholine-4-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103739963
(3S)-1-(2-bromo-4-methylbenzoyl)-3-hydroxypiperidine-3-carboxamide
CID 129353762
(2-bromo-4-methylphenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone
CID 102849898
(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 107300708

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone (CID 113337887) is (2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone is Cc1ccc(C(=O)N2CCSC(C)(C)C2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is CNXYVXHSBOEZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c1-10-4-5-11(12(15)8-10)13(17)16-6-7-18-14(2,3)9-16/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of (2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
(2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 328.28 g/mol, XLogP of 3.73, 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)-(2,2-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 113337887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).