1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene

C9H8BrNS — CID 130065350

IUPAC1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene
SMILESCc1c(Br)cccc1CN=C=S
InChIInChI=1S/C9H8BrNS/c1-7-8(5-11-6-12)3-2-4-9(7)10/h2-4H,5H2,1H3
InChIKeyWTRJFNXCWMEBHA-UHFFFAOYSA-N
MW242.14 g/mol
LogP3.36
Rot. Bonds2

About 1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene

1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene (PubChem CID 130065350) has the molecular formula C9H8BrNS and a molecular weight of 242.14 g/mol. Its IUPAC name is 1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene
PubChem CID130065350
Molecular FormulaC9H8BrNS
Molecular Weight242.14 g/mol
Exact Mass240.96
IUPAC Name1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene
SMILESCc1c(Br)cccc1CN=C=S
InChIInChI=1S/C9H8BrNS/c1-7-8(5-11-6-12)3-2-4-9(7)10/h2-4H,5H2,1H3
InChIKeyWTRJFNXCWMEBHA-UHFFFAOYSA-N
XLogP3.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681
CID 88917800
CID 88917800
1-bromo-2-methyl-3-propylbenzene
CID 143344358
1-(3-bromo-2-methylphenyl)propan-2-one
CID 83709858
(3-bromo-2-methylphenyl)methanesulfinate
CID 174525982
2-(isothiocyanatomethyl)benzaldehyde
CID 87933910
1-(3-bromo-2-methylphenyl)-N-methylpropan-1-amine
CID 114979373
1-bromo-2-methyl-3-(propoxymethyl)benzene
CID 70271929
isothiocyanatomethylbenzene;1,2-xylene
CID 175269253
5-(3-bromo-2-methylphenyl)pentan-2-amine
CID 83926001
4-(3-bromo-2-methylphenyl)butane-1,2-diol
CID 83926043
[3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate
CID 112717639

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene?
The IUPAC name of 1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene (CID 130065350) is 1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene.
What is the SMILES notation for 1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene?
The canonical SMILES for 1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene is Cc1c(Br)cccc1CN=C=S.
What is the InChIKey of 1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene?
The InChIKey is WTRJFNXCWMEBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS/c1-7-8(5-11-6-12)3-2-4-9(7)10/h2-4H,5H2,1H3.
What are the key properties of 1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene?
1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene has a molecular weight of 242.14 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene is sourced from PubChem (CID 130065350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).