1-bromo-3-[phenyl(thionitroso)methyl]benzene

C13H10BrNS — CID 89290809

IUPAC1-bromo-3-[phenyl(thionitroso)methyl]benzene
SMILESS=NC(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C13H10BrNS/c14-12-8-4-7-11(9-12)13(15-16)10-5-2-1-3-6-10/h1-9,13H
InChIKeyHTAQBFUMJPEFRY-UHFFFAOYSA-N
MW292.20 g/mol
LogP4.27
Rot. Bonds3

About 1-bromo-3-[phenyl(thionitroso)methyl]benzene

1-bromo-3-[phenyl(thionitroso)methyl]benzene (PubChem CID 89290809) has the molecular formula C13H10BrNS and a molecular weight of 292.20 g/mol. Its IUPAC name is 1-bromo-3-[phenyl(thionitroso)methyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[phenyl(thionitroso)methyl]benzene
PubChem CID89290809
Molecular FormulaC13H10BrNS
Molecular Weight292.20 g/mol
Exact Mass290.97
IUPAC Name1-bromo-3-[phenyl(thionitroso)methyl]benzene
SMILESS=NC(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C13H10BrNS/c14-12-8-4-7-11(9-12)13(15-16)10-5-2-1-3-6-10/h1-9,13H
InChIKeyHTAQBFUMJPEFRY-UHFFFAOYSA-N
XLogP4.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-bromo-3-[phenyl(thionitroso)methyl]benzene 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-[(3-bromophenyl)-phenylmethyl]iminopropanethial
CID 59682991
4-[(3-bromophenyl)-thionitrosomethyl]-3-fluoropyridine
CID 89245398
1-bromo-3-(2-bromo-1-phenylethyl)benzene
CID 151109917
1-bromo-1-(3-bromophenyl)-N-methylmethanamine
CID 116961987
1-bromo-3-(1-chloro-2-phenylpropyl)benzene
CID 91188236
2-(3-bromophenyl)-2-phenylethanol
CID 118542656
1-bromo-3-(1-fluoroethyl)benzene;ethane
CID 143612621
1-(3-bromophenyl)ethanamine;ethane
CID 142874111
1,3-dibromocyclodeca-1,3,5,7,9-pentaene
CID 144708258
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
(2S)-2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 104898206
1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene
CID 174259329

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[phenyl(thionitroso)methyl]benzene?
The IUPAC name of 1-bromo-3-[phenyl(thionitroso)methyl]benzene (CID 89290809) is 1-bromo-3-[phenyl(thionitroso)methyl]benzene.
What is the SMILES notation for 1-bromo-3-[phenyl(thionitroso)methyl]benzene?
The canonical SMILES for 1-bromo-3-[phenyl(thionitroso)methyl]benzene is S=NC(c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[phenyl(thionitroso)methyl]benzene?
The InChIKey is HTAQBFUMJPEFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNS/c14-12-8-4-7-11(9-12)13(15-16)10-5-2-1-3-6-10/h1-9,13H.
What are the key properties of 1-bromo-3-[phenyl(thionitroso)methyl]benzene?
1-bromo-3-[phenyl(thionitroso)methyl]benzene has a molecular weight of 292.20 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[phenyl(thionitroso)methyl]benzene is sourced from PubChem (CID 89290809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).