1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene

C12H12FNOS — CID 117346810

IUPAC1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
SMILESCSc1cc(C2(N=C=O)CCC2)ccc1F
InChIInChI=1S/C12H12FNOS/c1-16-11-7-9(3-4-10(11)13)12(14-8-15)5-2-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyVAAHKAYCYNAWSQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.26
Rot. Bonds3

About 1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene

1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene (PubChem CID 117346810) has the molecular formula C12H12FNOS and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
PubChem CID117346810
Molecular FormulaC12H12FNOS
Molecular Weight237.30 g/mol
Exact Mass237.06
IUPAC Name1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
SMILESCSc1cc(C2(N=C=O)CCC2)ccc1F
InChIInChI=1S/C12H12FNOS/c1-16-11-7-9(3-4-10(11)13)12(14-8-15)5-2-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyVAAHKAYCYNAWSQ-UHFFFAOYSA-N
XLogP3.26
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.26
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'}

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Related Compounds

4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
CID 117479040
2-fluoro-5-(1-isocyanatocyclopentyl)aniline
CID 117112640
4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene
CID 117387543
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117312308
4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene
CID 117455583
4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
CID 117342569
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
2-amino-4-(1-isocyanatocyclobutyl)phenol
CID 117113035
tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate
CID 117491538
3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine
CID 117465961

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene?
The IUPAC name of 1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene (CID 117346810) is 1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene.
What is the SMILES notation for 1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene?
The canonical SMILES for 1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene is CSc1cc(C2(N=C=O)CCC2)ccc1F.
What is the InChIKey of 1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene?
The InChIKey is VAAHKAYCYNAWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNOS/c1-16-11-7-9(3-4-10(11)13)12(14-8-15)5-2-6-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene?
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene has a molecular weight of 237.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene is sourced from PubChem (CID 117346810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).