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

C14H17NO2S — CID 117413329

IUPAC1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
SMILESCOc1cccc(C2(N=C=O)CCCC2)c1SC
InChIInChI=1S/C14H17NO2S/c1-17-12-7-5-6-11(13(12)18-2)14(15-10-16)8-3-4-9-14/h5-7H,3-4,8-9H2,1-2H3
InChIKeyRJPXGHUVADHPDX-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.52
Rot. Bonds4

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

1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene (PubChem CID 117413329) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
PubChem CID117413329
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
SMILESCOc1cccc(C2(N=C=O)CCCC2)c1SC
InChIInChI=1S/C14H17NO2S/c1-17-12-7-5-6-11(13(12)18-2)14(15-10-16)8-3-4-9-14/h5-7H,3-4,8-9H2,1-2H3
InChIKeyRJPXGHUVADHPDX-UHFFFAOYSA-N
XLogP3.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.52
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

2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
CID 117448038
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol
CID 117421634
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
2-(3-methoxy-2-methylsulfanylphenyl)-2-methylpyrrolidine
CID 117347870
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene
CID 117470927
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene?
The IUPAC name of 1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene (CID 117413329) is 1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene is COc1cccc(C2(N=C=O)CCCC2)c1SC.
What is the InChIKey of 1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene?
The InChIKey is RJPXGHUVADHPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-17-12-7-5-6-11(13(12)18-2)14(15-10-16)8-3-4-9-14/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene?
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene has a molecular weight of 263.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene is sourced from PubChem (CID 117413329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).