[4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate

C11H13BrN2O2S — CID 171892374

IUPAC[4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate
SMILESN#CSc1ccc(N)c(C(O)C(O)CCBr)c1
InChIInChI=1S/C11H13BrN2O2S/c12-4-3-10(15)11(16)8-5-7(17-6-13)1-2-9(8)14/h1-2,5,10-11,15-16H,3-4,14H2
InChIKeyPOVAMSMGDWWSFK-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.02
Rot. Bonds5

About [4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate

[4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate (PubChem CID 171892374) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is [4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate
PubChem CID171892374
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name[4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate
SMILESN#CSc1ccc(N)c(C(O)C(O)CCBr)c1
InChIInChI=1S/C11H13BrN2O2S/c12-4-3-10(15)11(16)8-5-7(17-6-13)1-2-9(8)14/h1-2,5,10-11,15-16H,3-4,14H2
InChIKeyPOVAMSMGDWWSFK-UHFFFAOYSA-N
XLogP2.02
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate?
The IUPAC name of [4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate (CID 171892374) is [4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate.
What is the SMILES notation for [4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate?
The canonical SMILES for [4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate is N#CSc1ccc(N)c(C(O)C(O)CCBr)c1.
What is the InChIKey of [4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate?
The InChIKey is POVAMSMGDWWSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c12-4-3-10(15)11(16)8-5-7(17-6-13)1-2-9(8)14/h1-2,5,10-11,15-16H,3-4,14H2.
What are the key properties of [4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate?
[4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate has a molecular weight of 317.21 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(4-bromo-1,2-dihydroxybutyl)phenyl] thiocyanate is sourced from PubChem (CID 171892374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).