3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol

C15H12BrNO2S — CID 163475339

IUPAC3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol
SMILESCc1cccc(N=C=O)c1COc1ccc(S)cc1Br
InChIInChI=1S/C15H12BrNO2S/c1-10-3-2-4-14(17-9-18)12(10)8-19-15-6-5-11(20)7-13(15)16/h2-7,20H,8H2,1H3
InChIKeyBZXIYLBJPZHSBJ-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.59
Rot. Bonds4

About 3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol

3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol (PubChem CID 163475339) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol.

Molecular Properties

Compound Name3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol
PubChem CID163475339
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol
SMILESCc1cccc(N=C=O)c1COc1ccc(S)cc1Br
InChIInChI=1S/C15H12BrNO2S/c1-10-3-2-4-14(17-9-18)12(10)8-19-15-6-5-11(20)7-13(15)16/h2-7,20H,8H2,1H3
InChIKeyBZXIYLBJPZHSBJ-UHFFFAOYSA-N
XLogP4.59
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-ethyl-6-isocyanatophenyl)methoxy]-2,5-dimethylbenzenethiol
CID 163655428
1-[4-[(2-isocyanato-6-methylphenyl)methoxy]-3-methylphenyl]-2-methyl-2H-pyridine
CID 121331391
2-[(2-chloro-4-methylphenoxy)methyl]-1-methyl-3-(sulfinylamino)benzene
CID 118244207
2-butyl-1,3-diisocyanatobenzene
CID 87259034
methyl N-[2-[[2-(difluoromethyl)-4-sulfanylphenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 144933539
2-(isocyanatomethyl)-1,3-dimethylbenzene
CID 13257749
2-bromo-1,3-diisocyanatobenzene;ethane
CID 159499230
N-[2-[(2-bromo-4-ethylphenoxy)methyl]-3-methylphenyl]propanamide
CID 126588428
1,3-diisocyanato-2-propylbenzene
CID 141450228
4-[(2-fluoro-6-methoxyphenyl)methoxy]-3-methylbenzenethiol
CID 144861297
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998
[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate
CID 129110258

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol?
The IUPAC name of 3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol (CID 163475339) is 3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol.
What is the SMILES notation for 3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol?
The canonical SMILES for 3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol is Cc1cccc(N=C=O)c1COc1ccc(S)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol?
The InChIKey is BZXIYLBJPZHSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c1-10-3-2-4-14(17-9-18)12(10)8-19-15-6-5-11(20)7-13(15)16/h2-7,20H,8H2,1H3.
What are the key properties of 3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol?
3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol has a molecular weight of 350.24 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol is sourced from PubChem (CID 163475339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).