2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene

C13H13F2NOS — CID 117426441

IUPAC2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
SMILESCSc1cc(F)cc(C2(N=C=O)CCCC2)c1F
InChIInChI=1S/C13H13F2NOS/c1-18-11-7-9(14)6-10(12(11)15)13(16-8-17)4-2-3-5-13/h6-7H,2-5H2,1H3
InChIKeyCWXQDMJTWFAWHV-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.79
Rot. Bonds3

About 2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene

2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene (PubChem CID 117426441) has the molecular formula C13H13F2NOS and a molecular weight of 269.32 g/mol. Its IUPAC name is 2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene.

Molecular Properties

Compound Name2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
PubChem CID117426441
Molecular FormulaC13H13F2NOS
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
SMILESCSc1cc(F)cc(C2(N=C=O)CCCC2)c1F
InChIInChI=1S/C13H13F2NOS/c1-18-11-7-9(14)6-10(12(11)15)13(16-8-17)4-2-3-5-13/h6-7H,2-5H2,1H3
InChIKeyCWXQDMJTWFAWHV-UHFFFAOYSA-N
XLogP3.79
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.79
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

5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
CID 117451556
1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene
CID 117473717
1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
CID 117479915
2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene
CID 117435316
5-fluoro-7-(1-isocyanatocyclopentyl)-1-benzofuran
CID 117364547
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene
CID 117381431
4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene
CID 117387543
1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117430569
3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol
CID 117421634
1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene
CID 117470927
4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol
CID 117315380

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene?
The IUPAC name of 2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene (CID 117426441) is 2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene.
What is the SMILES notation for 2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene?
The canonical SMILES for 2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene is CSc1cc(F)cc(C2(N=C=O)CCCC2)c1F.
What is the InChIKey of 2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene?
The InChIKey is CWXQDMJTWFAWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NOS/c1-18-11-7-9(14)6-10(12(11)15)13(16-8-17)4-2-3-5-13/h6-7H,2-5H2,1H3.
What are the key properties of 2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene?
2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene has a molecular weight of 269.32 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene is sourced from PubChem (CID 117426441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).