1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene

C10H10FNO2S — CID 105484563

IUPAC1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene
SMILESCOc1c(SC)cccc1C(F)N=C=O
InChIInChI=1S/C10H10FNO2S/c1-14-9-7(10(11)12-6-13)4-3-5-8(9)15-2/h3-5,10H,1-2H3
InChIKeySYRFNBDJUYBFQC-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.72
Rot. Bonds4

About 1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene

1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene (PubChem CID 105484563) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene
PubChem CID105484563
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene
SMILESCOc1c(SC)cccc1C(F)N=C=O
InChIInChI=1S/C10H10FNO2S/c1-14-9-7(10(11)12-6-13)4-3-5-8(9)15-2/h3-5,10H,1-2H3
InChIKeySYRFNBDJUYBFQC-UHFFFAOYSA-N
XLogP2.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-[fluoro(isocyanato)methyl]-2-methoxyphenol
CID 105450420
1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene
CID 105499471
1-ethoxy-2-[fluoro(isocyanato)methyl]benzene
CID 105448734
1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene
CID 105477342
1-bromo-2-methoxy-3-methylsulfanylbenzene
CID 91880733
1-chloro-2-methoxy-3-methylsulfanylbenzene
CID 91880715
1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene
CID 105450595
1-fluoro-2-(1-isocyanatoethyl)benzene
CID 63109861
2-(2-methoxy-3-methylsulfanylphenyl)ethanamine
CID 117287338
4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene
CID 105464731
O-[2-(2-methoxy-3-methylsulfanylphenyl)ethyl]hydroxylamine
CID 117304504
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765

Frequently Asked Questions

What is the IUPAC name of 1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene?
The IUPAC name of 1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene (CID 105484563) is 1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene.
What is the SMILES notation for 1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene?
The canonical SMILES for 1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene is COc1c(SC)cccc1C(F)N=C=O.
What is the InChIKey of 1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene?
The InChIKey is SYRFNBDJUYBFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2S/c1-14-9-7(10(11)12-6-13)4-3-5-8(9)15-2/h3-5,10H,1-2H3.
What are the key properties of 1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene?
1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene has a molecular weight of 227.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[fluoro(isocyanato)methyl]-2-methoxy-3-methylsulfanylbenzene is sourced from PubChem (CID 105484563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).