1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol

C13H20BrNO3S — CID 106991017

IUPAC1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)CSc1cc(Br)ccc1N
InChIInChI=1S/C13H20BrNO3S/c1-9(6-17-2)18-7-11(16)8-19-13-5-10(14)3-4-12(13)15/h3-5,9,11,16H,6-8,15H2,1-2H3
InChIKeyVIHOEAPRWPEAGO-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.54
Rot. Bonds8

About 1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol

1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol (PubChem CID 106991017) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
PubChem CID106991017
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)CSc1cc(Br)ccc1N
InChIInChI=1S/C13H20BrNO3S/c1-9(6-17-2)18-7-11(16)8-19-13-5-10(14)3-4-12(13)15/h3-5,9,11,16H,6-8,15H2,1-2H3
InChIKeyVIHOEAPRWPEAGO-UHFFFAOYSA-N
XLogP2.54
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992332
1-(2-amino-5-bromophenyl)sulfanylbutan-2-ol
CID 79533607
1-(2,5-difluorophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992404
1-(2-fluorophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992357
4-bromo-2-(1-methoxypropan-2-yloxy)aniline
CID 65342707
2-(2-amino-5-bromophenyl)sulfanyl-1-(3-methoxyphenyl)ethanol
CID 81133461
1-(2-amino-4-chlorophenyl)sulfanyl-3-methoxypropan-2-ol
CID 63930928
1-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990963
methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate
CID 61318042
1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 63987420
1-methoxy-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 107508429
1-amino-3-(2-amino-5-methoxyphenyl)sulfanylpropan-2-ol
CID 104643516

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The IUPAC name of 1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol (CID 106991017) is 1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol is COCC(C)OCC(O)CSc1cc(Br)ccc1N.
What is the InChIKey of 1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The InChIKey is VIHOEAPRWPEAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-9(6-17-2)18-7-11(16)8-19-13-5-10(14)3-4-12(13)15/h3-5,9,11,16H,6-8,15H2,1-2H3.
What are the key properties of 1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol?
1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol has a molecular weight of 350.28 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol is sourced from PubChem (CID 106991017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).