1-chloro-2-isothiocyanato-3,5-dimethylbenzene

C9H8ClNS — CID 7131397

IUPAC1-chloro-2-isothiocyanato-3,5-dimethylbenzene
SMILESCc1cc(C)c(N=C=S)c(Cl)c1
InChIInChI=1S/C9H8ClNS/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3
InChIKeyBZMBGNFFOMXBCL-UHFFFAOYSA-N
MW197.69 g/mol
LogP3.69
Rot. Bonds1

About 1-chloro-2-isothiocyanato-3,5-dimethylbenzene

1-chloro-2-isothiocyanato-3,5-dimethylbenzene (PubChem CID 7131397) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is 1-chloro-2-isothiocyanato-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-chloro-2-isothiocyanato-3,5-dimethylbenzene
PubChem CID7131397
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name1-chloro-2-isothiocyanato-3,5-dimethylbenzene
SMILESCc1cc(C)c(N=C=S)c(Cl)c1
InChIInChI=1S/C9H8ClNS/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3
InChIKeyBZMBGNFFOMXBCL-UHFFFAOYSA-N
XLogP3.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-isothiocyanato-3,5-dimethylbenzene?
The IUPAC name of 1-chloro-2-isothiocyanato-3,5-dimethylbenzene (CID 7131397) is 1-chloro-2-isothiocyanato-3,5-dimethylbenzene.
What is the SMILES notation for 1-chloro-2-isothiocyanato-3,5-dimethylbenzene?
The canonical SMILES for 1-chloro-2-isothiocyanato-3,5-dimethylbenzene is Cc1cc(C)c(N=C=S)c(Cl)c1.
What is the InChIKey of 1-chloro-2-isothiocyanato-3,5-dimethylbenzene?
The InChIKey is BZMBGNFFOMXBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3.
What are the key properties of 1-chloro-2-isothiocyanato-3,5-dimethylbenzene?
1-chloro-2-isothiocyanato-3,5-dimethylbenzene has a molecular weight of 197.69 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-isothiocyanato-3,5-dimethylbenzene is sourced from PubChem (CID 7131397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).