4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene

C12H12ClNOS — CID 117387543

IUPAC4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene
SMILESCSc1ccc(Cl)cc1C1(N=C=O)CCC1
InChIInChI=1S/C12H12ClNOS/c1-16-11-4-3-9(13)7-10(11)12(14-8-15)5-2-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyDRZXGZKYNHDDCQ-UHFFFAOYSA-N
MW253.75 g/mol
LogP3.78
Rot. Bonds3

About 4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene

4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene (PubChem CID 117387543) has the molecular formula C12H12ClNOS and a molecular weight of 253.75 g/mol. Its IUPAC name is 4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene.

Molecular Properties

Compound Name4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene
PubChem CID117387543
Molecular FormulaC12H12ClNOS
Molecular Weight253.75 g/mol
Exact Mass253.03
IUPAC Name4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene
SMILESCSc1ccc(Cl)cc1C1(N=C=O)CCC1
InChIInChI=1S/C12H12ClNOS/c1-16-11-4-3-9(13)7-10(11)12(14-8-15)5-2-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyDRZXGZKYNHDDCQ-UHFFFAOYSA-N
XLogP3.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 53.78
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

4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810
1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene
CID 117473717
4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
CID 117482713
1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine
CID 117469848
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
CID 117426441
2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene
CID 117381431
4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene
CID 117312323
4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
CID 117479040
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene?
The IUPAC name of 4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene (CID 117387543) is 4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene.
What is the SMILES notation for 4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene?
The canonical SMILES for 4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene is CSc1ccc(Cl)cc1C1(N=C=O)CCC1.
What is the InChIKey of 4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene?
The InChIKey is DRZXGZKYNHDDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS/c1-16-11-4-3-9(13)7-10(11)12(14-8-15)5-2-6-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene?
4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene has a molecular weight of 253.75 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene is sourced from PubChem (CID 117387543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).