1-(bromomethyl)-4-isothiocyanato-2-methylbenzene

C9H8BrNS — CID 23154255

IUPAC1-(bromomethyl)-4-isothiocyanato-2-methylbenzene
SMILESCc1cc(N=C=S)ccc1CBr
InChIInChI=1S/C9H8BrNS/c1-7-4-9(11-6-12)3-2-8(7)5-10/h2-4H,5H2,1H3
InChIKeyBVVOTDOZMDRCLR-UHFFFAOYSA-N
MW242.14 g/mol
LogP3.62
Rot. Bonds2

About 1-(bromomethyl)-4-isothiocyanato-2-methylbenzene

1-(bromomethyl)-4-isothiocyanato-2-methylbenzene (PubChem CID 23154255) has the molecular formula C9H8BrNS and a molecular weight of 242.14 g/mol. Its IUPAC name is 1-(bromomethyl)-4-isothiocyanato-2-methylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-isothiocyanato-2-methylbenzene
PubChem CID23154255
Molecular FormulaC9H8BrNS
Molecular Weight242.14 g/mol
Exact Mass240.96
IUPAC Name1-(bromomethyl)-4-isothiocyanato-2-methylbenzene
SMILESCc1cc(N=C=S)ccc1CBr
InChIInChI=1S/C9H8BrNS/c1-7-4-9(11-6-12)3-2-8(7)5-10/h2-4H,5H2,1H3
InChIKeyBVVOTDOZMDRCLR-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

p-Tolyl isothiocyanate
CID 12149
2,3-Dimethylphenylisothiocyanate
CID 137068
4-Isopropylphenyl isothiocyanate
CID 145194
m-Tolylisothiocyanate
CID 69304
4-Ethylphenyl isothiocyanate
CID 140438
1-Butyl-4-isothiocyanatobenzene
CID 141004
5-isothiocyanato-2,3-dihydro-1H-indene
CID 2759357
4-Isothiocyanato-1,2-dimethylbenzene
CID 140500
2,4,5-Trimethylphenyl isothiocyanate
CID 140501
Benzene, 1-ethyl-3-isothiocyanato-
CID 140502
4-tert-Butylphenyl Isothiocyanate
CID 140503
4-Decylphenyl isothiocyanate
CID 590739

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-isothiocyanato-2-methylbenzene?
The IUPAC name of 1-(bromomethyl)-4-isothiocyanato-2-methylbenzene (CID 23154255) is 1-(bromomethyl)-4-isothiocyanato-2-methylbenzene.
What is the SMILES notation for 1-(bromomethyl)-4-isothiocyanato-2-methylbenzene?
The canonical SMILES for 1-(bromomethyl)-4-isothiocyanato-2-methylbenzene is Cc1cc(N=C=S)ccc1CBr.
What is the InChIKey of 1-(bromomethyl)-4-isothiocyanato-2-methylbenzene?
The InChIKey is BVVOTDOZMDRCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS/c1-7-4-9(11-6-12)3-2-8(7)5-10/h2-4H,5H2,1H3.
What are the key properties of 1-(bromomethyl)-4-isothiocyanato-2-methylbenzene?
1-(bromomethyl)-4-isothiocyanato-2-methylbenzene has a molecular weight of 242.14 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-isothiocyanato-2-methylbenzene is sourced from PubChem (CID 23154255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).