2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol

C15H16BrNOS — CID 64806100

IUPAC2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol
SMILESNC(CO)(CSc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C15H16BrNOS/c16-13-7-4-8-14(9-13)19-11-15(17,10-18)12-5-2-1-3-6-12/h1-9,18H,10-11,17H2
InChIKeyXMKUATSVCLLKSW-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.39
Rot. Bonds5

About 2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol

2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol (PubChem CID 64806100) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol.

Molecular Properties

Compound Name2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol
PubChem CID64806100
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol
SMILESNC(CO)(CSc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C15H16BrNOS/c16-13-7-4-8-14(9-13)19-11-15(17,10-18)12-5-2-1-3-6-12/h1-9,18H,10-11,17H2
InChIKeyXMKUATSVCLLKSW-UHFFFAOYSA-N
XLogP3.39
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol?
The IUPAC name of 2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol (CID 64806100) is 2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol.
What is the SMILES notation for 2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol?
The canonical SMILES for 2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol is NC(CO)(CSc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol?
The InChIKey is XMKUATSVCLLKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c16-13-7-4-8-14(9-13)19-11-15(17,10-18)12-5-2-1-3-6-12/h1-9,18H,10-11,17H2.
What are the key properties of 2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol?
2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol has a molecular weight of 338.27 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromophenyl)sulfanyl-2-phenylpropan-1-ol is sourced from PubChem (CID 64806100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).