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

C14H18BrNOS — CID 115683414

IUPAC(3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CCSC(C)(C)C1
InChIInChI=1S/C14H18BrNOS/c1-10-11(5-4-6-12(10)15)13(17)16-7-8-18-14(2,3)9-16/h4-6H,7-9H2,1-3H3
InChIKeyPKPIHDDOUPDEGZ-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.73
Rot. Bonds1

About (3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone

(3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone (PubChem CID 115683414) has the molecular formula C14H18BrNOS and a molecular weight of 328.28 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
PubChem CID115683414
Molecular FormulaC14H18BrNOS
Molecular Weight328.28 g/mol
Exact Mass327.03
IUPAC Name(3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CCSC(C)(C)C1
InChIInChI=1S/C14H18BrNOS/c1-10-11(5-4-6-12(10)15)13(17)16-7-8-18-14(2,3)9-16/h4-6H,7-9H2,1-3H3
InChIKeyPKPIHDDOUPDEGZ-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

(3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727013
(2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113337887
(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-chlorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113257745
(2-amino-3-nitrophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115683475
3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
CID 160501593
1-(3-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119250906
5-(2,2-dimethylthiomorpholine-4-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103739963
(2,2-dimethylthiomorpholin-4-yl)-(4-fluoro-2-iodophenyl)methanone
CID 103739958
3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one
CID 71975257
[4-(aminomethyl)phenyl]-(2,2-dimethylthiomorpholin-4-yl)methanone;hydrochloride
CID 119328217

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone (CID 115683414) is (3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone is Cc1c(Br)cccc1C(=O)N1CCSC(C)(C)C1.
What is the InChIKey of (3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is PKPIHDDOUPDEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c1-10-11(5-4-6-12(10)15)13(17)16-7-8-18-14(2,3)9-16/h4-6H,7-9H2,1-3H3.
What are the key properties of (3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
(3-bromo-2-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 (3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 115683414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).