4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene

C9H8BrNOS — CID 117398387

IUPAC4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene
SMILESCSc1ccc(Br)cc1CN=C=O
InChIInChI=1S/C9H8BrNOS/c1-13-9-3-2-8(10)4-7(9)5-11-6-12/h2-4H,5H2,1H3
InChIKeyOQYXZCSTFMLIGQ-UHFFFAOYSA-N
MW258.14 g/mol
LogP3.01
Rot. Bonds3

About 4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene

4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene (PubChem CID 117398387) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene.

Molecular Properties

Compound Name4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene
PubChem CID117398387
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene
SMILESCSc1ccc(Br)cc1CN=C=O
InChIInChI=1S/C9H8BrNOS/c1-13-9-3-2-8(10)4-7(9)5-11-6-12/h2-4H,5H2,1H3
InChIKeyOQYXZCSTFMLIGQ-UHFFFAOYSA-N
XLogP3.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene
CID 117306426
3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117467082
1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene
CID 117489439
4-bromo-1-ethyl-2-methylsulfanylbenzene
CID 91880753
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
4-(5-bromo-2-methylsulfanylphenyl)butan-1-amine
CID 117437843
1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene
CID 117286923
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681
5-bromo-2-methylsulfanylphenol
CID 21187949
6-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393143
ethane;2-ethyl-4-methyl-1-methylsulfanylbenzene
CID 145419397
4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol
CID 158377147

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene?
The IUPAC name of 4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene (CID 117398387) is 4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene.
What is the SMILES notation for 4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene?
The canonical SMILES for 4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene is CSc1ccc(Br)cc1CN=C=O.
What is the InChIKey of 4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene?
The InChIKey is OQYXZCSTFMLIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c1-13-9-3-2-8(10)4-7(9)5-11-6-12/h2-4H,5H2,1H3.
What are the key properties of 4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene?
4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene has a molecular weight of 258.14 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene is sourced from PubChem (CID 117398387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).