4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene

C12H13NO2S — CID 117342569

IUPAC4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
SMILESCOc1cc(C2(N=C=O)CC2)ccc1SC
InChIInChI=1S/C12H13NO2S/c1-15-10-7-9(3-4-11(10)16-2)12(5-6-12)13-8-14/h3-4,7H,5-6H2,1-2H3
InChIKeyDIQNKUMCMWRUSF-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.74
Rot. Bonds4

About 4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene

4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene (PubChem CID 117342569) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene.

Molecular Properties

Compound Name4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
PubChem CID117342569
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
SMILESCOc1cc(C2(N=C=O)CC2)ccc1SC
InChIInChI=1S/C12H13NO2S/c1-15-10-7-9(3-4-11(10)16-2)12(5-6-12)13-8-14/h3-4,7H,5-6H2,1-2H3
InChIKeyDIQNKUMCMWRUSF-UHFFFAOYSA-N
XLogP2.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.74
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

4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
CID 117479040
4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene
CID 117455583
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117435814
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810
3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane
CID 117444349
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene
CID 84798870
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene?
The IUPAC name of 4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene (CID 117342569) is 4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene.
What is the SMILES notation for 4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene?
The canonical SMILES for 4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene is COc1cc(C2(N=C=O)CC2)ccc1SC.
What is the InChIKey of 4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene?
The InChIKey is DIQNKUMCMWRUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-15-10-7-9(3-4-11(10)16-2)12(5-6-12)13-8-14/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene?
4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene has a molecular weight of 235.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene is sourced from PubChem (CID 117342569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).