3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol

C10H14BrNO2S — CID 115558397

IUPAC3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol
SMILESNc1cc(CSCC(O)CO)ccc1Br
InChIInChI=1S/C10H14BrNO2S/c11-9-2-1-7(3-10(9)12)5-15-6-8(14)4-13/h1-3,8,13-14H,4-6,12H2
InChIKeyYDXRJYUTOIJWFB-UHFFFAOYSA-N
MW292.20 g/mol
LogP1.62
Rot. Bonds5

About 3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol

3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol (PubChem CID 115558397) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is 3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol
PubChem CID115558397
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Name3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol
SMILESNc1cc(CSCC(O)CO)ccc1Br
InChIInChI=1S/C10H14BrNO2S/c11-9-2-1-7(3-10(9)12)5-15-6-8(14)4-13/h1-3,8,13-14H,4-6,12H2
InChIKeyYDXRJYUTOIJWFB-UHFFFAOYSA-N
XLogP1.62
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol 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

3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 78912115
3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol
CID 79682804
(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049217
[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium
CID 143928964
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 79671982
3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol
CID 79682663
3-(furan-3-ylmethylsulfanyl)propane-1,2-diol
CID 83171742
(2R)-3-[(3-bromothiophen-2-yl)methylsulfanyl]propane-1,2-diol
CID 97049222
3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 81154694
2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline
CID 115558316
2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline
CID 107779694

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol (CID 115558397) is 3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol is Nc1cc(CSCC(O)CO)ccc1Br.
What is the InChIKey of 3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol?
The InChIKey is YDXRJYUTOIJWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c11-9-2-1-7(3-10(9)12)5-15-6-8(14)4-13/h1-3,8,13-14H,4-6,12H2.
What are the key properties of 3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol?
3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol has a molecular weight of 292.20 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 115558397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).