(1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol

C13H18BrNOS — CID 78956466

IUPAC(1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol
SMILESCC1CSCCN1c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C13H18BrNOS/c1-9-8-17-6-5-15(9)13-4-3-11(10(2)16)7-12(13)14/h3-4,7,9-10,16H,5-6,8H2,1-2H3/t9?,10-/m0/s1
InChIKeyDYFSRDVCMSBQJF-AXDSSHIGSA-N
MW316.26 g/mol
LogP3.44
Rot. Bonds2

About (1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol

(1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol (PubChem CID 78956466) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol
PubChem CID78956466
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name(1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol
SMILESCC1CSCCN1c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C13H18BrNOS/c1-9-8-17-6-5-15(9)13-4-3-11(10(2)16)7-12(13)14/h3-4,7,9-10,16H,5-6,8H2,1-2H3/t9?,10-/m0/s1
InChIKeyDYFSRDVCMSBQJF-AXDSSHIGSA-N
XLogP3.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze (1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]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

1-[3-bromo-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanol
CID 62912700
1-[3-bromo-4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 55130530
1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol
CID 63609764
(1R)-1-[3-bromo-4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]ethanol
CID 63541257
(1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol
CID 78939883
1-[5-bromo-2-(3-methylthiomorpholin-4-yl)phenyl]ethanone
CID 82966980
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939151
(1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol
CID 104891570
(1R)-1-[3-bromo-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]ethanol
CID 55216775
4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazine-2,6-dione
CID 79026757
1-[3-bromo-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909726

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol (CID 78956466) is (1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol is CC1CSCCN1c1ccc([C@H](C)O)cc1Br.
What is the InChIKey of (1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol?
The InChIKey is DYFSRDVCMSBQJF-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-9-8-17-6-5-15(9)13-4-3-11(10(2)16)7-12(13)14/h3-4,7,9-10,16H,5-6,8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol?
(1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol has a molecular weight of 316.26 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(3-methylthiomorpholin-4-yl)phenyl]ethanol is sourced from PubChem (CID 78956466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).