1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol

C14H20BrNO2S — CID 111858398

IUPAC1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol
SMILESCN(CC(O)c1ccc(Br)cc1)C1CCS(=O)CC1
InChIInChI=1S/C14H20BrNO2S/c1-16(13-6-8-19(18)9-7-13)10-14(17)11-2-4-12(15)5-3-11/h2-5,13-14,17H,6-10H2,1H3
InChIKeyQKMCIOHRPMDXTM-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.33
Rot. Bonds4

About 1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol

1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol (PubChem CID 111858398) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol
PubChem CID111858398
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol
SMILESCN(CC(O)c1ccc(Br)cc1)C1CCS(=O)CC1
InChIInChI=1S/C14H20BrNO2S/c1-16(13-6-8-19(18)9-7-13)10-14(17)11-2-4-12(15)5-3-11/h2-5,13-14,17H,6-10H2,1H3
InChIKeyQKMCIOHRPMDXTM-UHFFFAOYSA-N
XLogP2.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(4-bromophenyl)-2-hydroxyethyl]-methylamino]-1-cyclopropylethanol
CID 111858636
1-(4-bromophenyl)-3-[methyl(oxan-4-yl)amino]propan-1-ol
CID 62618821
1-(4-aminophenyl)-2-[methyl(oxan-4-yl)amino]ethanol
CID 62264706
1-(4-butan-2-ylphenyl)-2-[cyclohexyl(methyl)amino]ethanol
CID 82217010
1-(4-aminophenyl)-2-[(4-ethylcyclohexyl)-methylamino]ethanol
CID 62265226
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
CID 54948756
1-(4-bromophenyl)-3-[methyl-(2-methylcyclohexyl)amino]propan-1-ol
CID 62617810
2-[cyclopentyl(methyl)amino]-1-(3,5-dimethylphenyl)ethanol
CID 79040937
(1R)-1-(4-bromophenyl)-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanol
CID 97004833
(1S)-1-(4-bromophenyl)-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanol
CID 97004834
1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol
CID 113479901
1-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]ethanol
CID 110935898

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol?
The IUPAC name of 1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol (CID 111858398) is 1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol.
What is the SMILES notation for 1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol?
The canonical SMILES for 1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol is CN(CC(O)c1ccc(Br)cc1)C1CCS(=O)CC1.
What is the InChIKey of 1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol?
The InChIKey is QKMCIOHRPMDXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-16(13-6-8-19(18)9-7-13)10-14(17)11-2-4-12(15)5-3-11/h2-5,13-14,17H,6-10H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol?
1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol has a molecular weight of 346.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol is sourced from PubChem (CID 111858398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).