1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene

C9H7F2NOS — CID 117306426

IUPAC1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene
SMILESCSc1cc(F)c(CN=C=O)cc1F
InChIInChI=1S/C9H7F2NOS/c1-14-9-3-7(10)6(2-8(9)11)4-12-5-13/h2-3H,4H2,1H3
InChIKeyBLYGAKXZULBLQR-UHFFFAOYSA-N
MW215.22 g/mol
LogP2.52
Rot. Bonds3

About 1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene

1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene (PubChem CID 117306426) has the molecular formula C9H7F2NOS and a molecular weight of 215.22 g/mol. Its IUPAC name is 1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene.

Molecular Properties

Compound Name1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene
PubChem CID117306426
Molecular FormulaC9H7F2NOS
Molecular Weight215.22 g/mol
Exact Mass215.02
IUPAC Name1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene
SMILESCSc1cc(F)c(CN=C=O)cc1F
InChIInChI=1S/C9H7F2NOS/c1-14-9-3-7(10)6(2-8(9)11)4-12-5-13/h2-3H,4H2,1H3
InChIKeyBLYGAKXZULBLQR-UHFFFAOYSA-N
XLogP2.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene
CID 117286923
4-bromo-2-(isocyanatomethyl)-1-methylsulfanylbenzene
CID 117398387
5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 117282197
5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole
CID 117292389
5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde
CID 117283363
5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole
CID 117310743
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
2,3,4-trifluoro-6-(isocyanatomethyl)phenol
CID 117291250
3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
CID 117114804
1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene
CID 83402378
2-(isocyanatomethyl)-5-methylsulfanylphenol
CID 117285414

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene?
The IUPAC name of 1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene (CID 117306426) is 1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene.
What is the SMILES notation for 1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene?
The canonical SMILES for 1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene is CSc1cc(F)c(CN=C=O)cc1F.
What is the InChIKey of 1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene?
The InChIKey is BLYGAKXZULBLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NOS/c1-14-9-3-7(10)6(2-8(9)11)4-12-5-13/h2-3H,4H2,1H3.
What are the key properties of 1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene?
1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene has a molecular weight of 215.22 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene is sourced from PubChem (CID 117306426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).