1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene

C9H8FNOS — CID 105450595

IUPAC1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene
SMILESCSc1ccc(C(F)N=C=O)cc1
InChIInChI=1S/C9H8FNOS/c1-13-8-4-2-7(3-5-8)9(10)11-6-12/h2-5,9H,1H3
InChIKeyTVQSHSIFWLSWOV-UHFFFAOYSA-N
MW197.23 g/mol
LogP2.71
Rot. Bonds3

About 1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene

1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene (PubChem CID 105450595) has the molecular formula C9H8FNOS and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene
PubChem CID105450595
Molecular FormulaC9H8FNOS
Molecular Weight197.23 g/mol
Exact Mass197.03
IUPAC Name1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene
SMILESCSc1ccc(C(F)N=C=O)cc1
InChIInChI=1S/C9H8FNOS/c1-13-8-4-2-7(3-5-8)9(10)11-6-12/h2-5,9H,1H3
InChIKeyTVQSHSIFWLSWOV-UHFFFAOYSA-N
XLogP2.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 52.71
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[fluoro(isocyanato)methyl]-4-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

4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene
CID 105464731
2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
CID 22350081
1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene
CID 15747198
1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene
CID 105484563
2-amino-2-(4-methylsulfanylphenyl)acetaldehyde
CID 116939067
(1S,2S)-1-amino-1-(4-methylsulfanylphenyl)propan-2-ol
CID 55270641
(1S)-1-(4-methylsulfanylphenyl)ethanamine;hydrochloride
CID 53484788
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene
CID 117381431
1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene
CID 84781493
1-bromo-1-(4-methylsulfanylphenyl)propan-2-one
CID 116859812
2-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 54176621

Frequently Asked Questions

What is the IUPAC name of 1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene?
The IUPAC name of 1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene (CID 105450595) is 1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene is CSc1ccc(C(F)N=C=O)cc1.
What is the InChIKey of 1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene?
The InChIKey is TVQSHSIFWLSWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNOS/c1-13-8-4-2-7(3-5-8)9(10)11-6-12/h2-5,9H,1H3.
What are the key properties of 1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene?
1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene has a molecular weight of 197.23 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene is sourced from PubChem (CID 105450595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).