1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene

C12H13NOS — CID 117312875

IUPAC1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
SMILESCSc1cccc(C2(N=C=O)CCC2)c1
InChIInChI=1S/C12H13NOS/c1-15-11-5-2-4-10(8-11)12(13-9-14)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyVQZBYYMUWNRLJH-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.12
Rot. Bonds3

About 1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene

1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene (PubChem CID 117312875) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
PubChem CID117312875
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
SMILESCSc1cccc(C2(N=C=O)CCC2)c1
InChIInChI=1S/C12H13NOS/c1-15-11-5-2-4-10(8-11)12(13-9-14)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyVQZBYYMUWNRLJH-UHFFFAOYSA-N
XLogP3.12
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.12
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

1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810
1-chloro-3-(1-isocyanatocyclopentyl)-5-methylsulfanylbenzene
CID 117423283
1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene
CID 84798547
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene
CID 117381431
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112987
[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
CID 117426969
1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
CID 117312330
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 1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene?
The IUPAC name of 1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene (CID 117312875) is 1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene is CSc1cccc(C2(N=C=O)CCC2)c1.
What is the InChIKey of 1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene?
The InChIKey is VQZBYYMUWNRLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-15-11-5-2-4-10(8-11)12(13-9-14)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene?
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene has a molecular weight of 219.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene is sourced from PubChem (CID 117312875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).