1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol

C12H18BrNO3S — CID 113317991

IUPAC1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)CS(=O)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO3S/c1-17-6-5-14-8-11(15)9-18(16)12-4-2-3-10(13)7-12/h2-4,7,11,14-15H,5-6,8-9H2,1H3
InChIKeyXQMYDTYMXSMLTE-UHFFFAOYSA-N
MW336.25 g/mol
LogP1.15
Rot. Bonds8

About 1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol

1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol (PubChem CID 113317991) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
PubChem CID113317991
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)CS(=O)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO3S/c1-17-6-5-14-8-11(15)9-18(16)12-4-2-3-10(13)7-12/h2-4,7,11,14-15H,5-6,8-9H2,1H3
InChIKeyXQMYDTYMXSMLTE-UHFFFAOYSA-N
XLogP1.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
CID 113318003
1-(4-fluorophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
CID 113318016
1-(3-bromophenyl)sulfinyl-N-methylpropan-2-amine
CID 64658579
1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol
CID 103291641
3-[2-(3-bromophenoxy)ethylamino]propane-1,2-diol
CID 66169524
3-(3-bromophenyl)-2-cyclopentyl-N-(2-methoxyethyl)propan-1-amine
CID 82933905
2-(3-bromophenyl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
CID 82929807
1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
CID 113317875
3-(3-bromophenyl)sulfinyl-N-methylpropan-1-amine
CID 64657406
N-[2-(3-bromophenyl)sulfinyl-1-cyclopropylethyl]propan-1-amine
CID 64659173
methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate
CID 115463274
2-(3-bromophenyl)-3-(4-bromothiophen-2-yl)-N-(2-methoxyethyl)propan-1-amine
CID 79431151

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol?
The IUPAC name of 1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol (CID 113317991) is 1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol.
What is the SMILES notation for 1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol?
The canonical SMILES for 1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol is COCCNCC(O)CS(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol?
The InChIKey is XQMYDTYMXSMLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-17-6-5-14-8-11(15)9-18(16)12-4-2-3-10(13)7-12/h2-4,7,11,14-15H,5-6,8-9H2,1H3.
What are the key properties of 1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol?
1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol has a molecular weight of 336.25 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol is sourced from PubChem (CID 113317991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).