1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene

C16H21NO2S — CID 117470927

IUPAC1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene
SMILESCCc1cc(OC)c(C2(N=C=O)CCCC2)cc1SC
InChIInChI=1S/C16H21NO2S/c1-4-12-9-14(19-2)13(10-15(12)20-3)16(17-11-18)7-5-6-8-16/h9-10H,4-8H2,1-3H3
InChIKeyDSLFVLXUWKMEPH-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.08
Rot. Bonds5

About 1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene

1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene (PubChem CID 117470927) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene
PubChem CID117470927
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene
SMILESCCc1cc(OC)c(C2(N=C=O)CCCC2)cc1SC
InChIInChI=1S/C16H21NO2S/c1-4-12-9-14(19-2)13(10-15(12)20-3)16(17-11-18)7-5-6-8-16/h9-10H,4-8H2,1-3H3
InChIKeyDSLFVLXUWKMEPH-UHFFFAOYSA-N
XLogP4.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.08
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'}

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Related Compounds

1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117370449
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
CID 117451556
1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene
CID 117473717
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
CID 117413329
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
CID 117426441

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene?
The IUPAC name of 1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene (CID 117470927) is 1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene.
What is the SMILES notation for 1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene?
The canonical SMILES for 1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene is CCc1cc(OC)c(C2(N=C=O)CCCC2)cc1SC.
What is the InChIKey of 1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene?
The InChIKey is DSLFVLXUWKMEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-4-12-9-14(19-2)13(10-15(12)20-3)16(17-11-18)7-5-6-8-16/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene?
1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene has a molecular weight of 291.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene is sourced from PubChem (CID 117470927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).