2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene

C9H8ClNS — CID 56606163

IUPAC2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene
SMILESCc1ccc(CN=C=S)cc1Cl
InChIInChI=1S/C9H8ClNS/c1-7-2-3-8(4-9(7)10)5-11-6-12/h2-4H,5H2,1H3
InChIKeyWHDFFBQPBIGGFC-UHFFFAOYSA-N
MW197.69 g/mol
LogP3.25
Rot. Bonds2

About 2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene

2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene (PubChem CID 56606163) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is 2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene.

Molecular Properties

Compound Name2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene
PubChem CID56606163
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene
SMILESCc1ccc(CN=C=S)cc1Cl
InChIInChI=1S/C9H8ClNS/c1-7-2-3-8(4-9(7)10)5-11-6-12/h2-4H,5H2,1H3
InChIKeyWHDFFBQPBIGGFC-UHFFFAOYSA-N
XLogP3.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 53.25
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 2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene?
The IUPAC name of 2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene (CID 56606163) is 2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene.
What is the SMILES notation for 2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene?
The canonical SMILES for 2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene is Cc1ccc(CN=C=S)cc1Cl.
What is the InChIKey of 2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene?
The InChIKey is WHDFFBQPBIGGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c1-7-2-3-8(4-9(7)10)5-11-6-12/h2-4H,5H2,1H3.
What are the key properties of 2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene?
2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene has a molecular weight of 197.69 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene is sourced from PubChem (CID 56606163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).