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

C13H14FNOS — CID 117381431

IUPAC2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene
SMILESCSc1ccc(C2(N=C=O)CCCC2)c(F)c1
InChIInChI=1S/C13H14FNOS/c1-17-10-4-5-11(12(14)8-10)13(15-9-16)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyIQBZCRACRRHPTM-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.65
Rot. Bonds3

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

2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene (PubChem CID 117381431) has the molecular formula C13H14FNOS and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene.

Molecular Properties

Compound Name2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene
PubChem CID117381431
Molecular FormulaC13H14FNOS
Molecular Weight251.33 g/mol
Exact Mass251.08
IUPAC Name2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene
SMILESCSc1ccc(C2(N=C=O)CCCC2)c(F)c1
InChIInChI=1S/C13H14FNOS/c1-17-10-4-5-11(12(14)8-10)13(15-9-16)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyIQBZCRACRRHPTM-UHFFFAOYSA-N
XLogP3.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.65
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

1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol
CID 117421634
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
CID 117426441
5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole
CID 117362425
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081
4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene
CID 117387543
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117486046
1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
CID 117479915
1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene
CID 117473717
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene?
The IUPAC name of 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene (CID 117381431) is 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene.
What is the SMILES notation for 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene?
The canonical SMILES for 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene is CSc1ccc(C2(N=C=O)CCCC2)c(F)c1.
What is the InChIKey of 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene?
The InChIKey is IQBZCRACRRHPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNOS/c1-17-10-4-5-11(12(14)8-10)13(15-9-16)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene?
2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene has a molecular weight of 251.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene is sourced from PubChem (CID 117381431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).