1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol

C9H12BrNO2S — CID 170820974

IUPAC1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol
SMILESNc1cc(Br)ccc1C(O)C(O)CS
InChIInChI=1S/C9H12BrNO2S/c10-5-1-2-6(7(11)3-5)9(13)8(12)4-14/h1-3,8-9,12-14H,4,11H2
InChIKeyTWFPQURXLFITOD-UHFFFAOYSA-N
MW278.17 g/mol
LogP1.36
Rot. Bonds3

About 1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol

1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820974) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170820974
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol
SMILESNc1cc(Br)ccc1C(O)C(O)CS
InChIInChI=1S/C9H12BrNO2S/c10-5-1-2-6(7(11)3-5)9(13)8(12)4-14/h1-3,8-9,12-14H,4,11H2
InChIKeyTWFPQURXLFITOD-UHFFFAOYSA-N
XLogP1.36
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170820951
1-(2-amino-4-bromophenyl)propan-1-ol
CID 105487447
1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820927
(1R)-1-amino-1-(2-amino-4-bromophenyl)propan-2-ol
CID 130943677
1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819513
1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873797
4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335
3-amino-1-(4-bromo-2-chlorophenyl)propane-1,2-diol
CID 170829088
1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
CID 170820650
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
3-amino-1-(2-amino-4-methylphenyl)propane-1,2-diol
CID 170827782
1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819333

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol (CID 170820974) is 1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol is Nc1cc(Br)ccc1C(O)C(O)CS.
What is the InChIKey of 1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is TWFPQURXLFITOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c10-5-1-2-6(7(11)3-5)9(13)8(12)4-14/h1-3,8-9,12-14H,4,11H2.
What are the key properties of 1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol?
1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 278.17 g/mol, XLogP of 1.36, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).