4-iodo-1-isothiocyanato-2-methylbenzene

C8H6INS — CID 19025388

IUPAC4-iodo-1-isothiocyanato-2-methylbenzene
SMILESCc1cc(I)ccc1N=C=S
InChIInChI=1S/C8H6INS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKeyMOAKRMJHFTVFCR-UHFFFAOYSA-N
MW275.11 g/mol
LogP3.33
Rot. Bonds1

About 4-iodo-1-isothiocyanato-2-methylbenzene

4-iodo-1-isothiocyanato-2-methylbenzene (PubChem CID 19025388) has the molecular formula C8H6INS and a molecular weight of 275.11 g/mol. Its IUPAC name is 4-iodo-1-isothiocyanato-2-methylbenzene.

Molecular Properties

Compound Name4-iodo-1-isothiocyanato-2-methylbenzene
PubChem CID19025388
Molecular FormulaC8H6INS
Molecular Weight275.11 g/mol
Exact Mass274.93
IUPAC Name4-iodo-1-isothiocyanato-2-methylbenzene
SMILESCc1cc(I)ccc1N=C=S
InChIInChI=1S/C8H6INS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKeyMOAKRMJHFTVFCR-UHFFFAOYSA-N
XLogP3.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-isothiocyanato-2-methylbenzene?
The IUPAC name of 4-iodo-1-isothiocyanato-2-methylbenzene (CID 19025388) is 4-iodo-1-isothiocyanato-2-methylbenzene.
What is the SMILES notation for 4-iodo-1-isothiocyanato-2-methylbenzene?
The canonical SMILES for 4-iodo-1-isothiocyanato-2-methylbenzene is Cc1cc(I)ccc1N=C=S.
What is the InChIKey of 4-iodo-1-isothiocyanato-2-methylbenzene?
The InChIKey is MOAKRMJHFTVFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3.
What are the key properties of 4-iodo-1-isothiocyanato-2-methylbenzene?
4-iodo-1-isothiocyanato-2-methylbenzene has a molecular weight of 275.11 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-isothiocyanato-2-methylbenzene is sourced from PubChem (CID 19025388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).