5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene

C14H16FNO2S — CID 117451556

IUPAC5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
SMILESCOc1c(SC)cc(F)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C14H16FNO2S/c1-18-13-11(7-10(15)8-12(13)19-2)14(16-9-17)5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyMQFMXIZQFSZRQL-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.66
Rot. Bonds4

About 5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene

5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene (PubChem CID 117451556) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is 5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene.

Molecular Properties

Compound Name5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
PubChem CID117451556
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Name5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
SMILESCOc1c(SC)cc(F)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C14H16FNO2S/c1-18-13-11(7-10(15)8-12(13)19-2)14(16-9-17)5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyMQFMXIZQFSZRQL-UHFFFAOYSA-N
XLogP3.66
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.66
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'}

Analyze 5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-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

2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
CID 117426441
1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117430569
1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene
CID 117473717
1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid
CID 117480935
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene
CID 117470927
1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene
CID 117449699
1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
CID 117479915
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene?
The IUPAC name of 5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene (CID 117451556) is 5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene.
What is the SMILES notation for 5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene?
The canonical SMILES for 5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene is COc1c(SC)cc(F)cc1C1(N=C=O)CCCC1.
What is the InChIKey of 5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene?
The InChIKey is MQFMXIZQFSZRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-18-13-11(7-10(15)8-12(13)19-2)14(16-9-17)5-3-4-6-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene?
5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene has a molecular weight of 281.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene is sourced from PubChem (CID 117451556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).