4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene

C13H15NO3S2 — CID 117479040

IUPAC4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
SMILESCSc1ccc(C2(N=C=O)CCC2)cc1S(C)(=O)=O
InChIInChI=1S/C13H15NO3S2/c1-18-11-5-4-10(8-12(11)19(2,16)17)13(14-9-15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyANQMJPGFTPTVNT-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.53
Rot. Bonds4

About 4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene

4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene (PubChem CID 117479040) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene.

Molecular Properties

Compound Name4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
PubChem CID117479040
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
SMILESCSc1ccc(C2(N=C=O)CCC2)cc1S(C)(=O)=O
InChIInChI=1S/C13H15NO3S2/c1-18-11-5-4-10(8-12(11)19(2,16)17)13(14-9-15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyANQMJPGFTPTVNT-UHFFFAOYSA-N
XLogP2.53
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene
CID 117455583
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol
CID 117451499
4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
CID 117342569
1-(4-methylsulfanyl-3-methylsulfonylphenyl)cyclohexan-1-amine
CID 117482499
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene
CID 117113050
2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol
CID 117421472
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene
CID 117387543
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene?
The IUPAC name of 4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene (CID 117479040) is 4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene.
What is the SMILES notation for 4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene?
The canonical SMILES for 4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene is CSc1ccc(C2(N=C=O)CCC2)cc1S(C)(=O)=O.
What is the InChIKey of 4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene?
The InChIKey is ANQMJPGFTPTVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-18-11-5-4-10(8-12(11)19(2,16)17)13(14-9-15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene?
4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene has a molecular weight of 297.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene is sourced from PubChem (CID 117479040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).