2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol

C12H13NO4S — CID 117421472

IUPAC2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol
SMILESCS(=O)(=O)c1cccc(O)c1C1(N=C=O)CCC1
InChIInChI=1S/C12H13NO4S/c1-18(16,17)10-5-2-4-9(15)11(10)12(13-8-14)6-3-7-12/h2,4-5,15H,3,6-7H2,1H3
InChIKeyMMDZJEFDZNNYCN-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.51
Rot. Bonds3

About 2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol

2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol (PubChem CID 117421472) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol.

Molecular Properties

Compound Name2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol
PubChem CID117421472
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol
SMILESCS(=O)(=O)c1cccc(O)c1C1(N=C=O)CCC1
InChIInChI=1S/C12H13NO4S/c1-18(16,17)10-5-2-4-9(15)11(10)12(13-8-14)6-3-7-12/h2,4-5,15H,3,6-7H2,1H3
InChIKeyMMDZJEFDZNNYCN-UHFFFAOYSA-N
XLogP1.51
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol
CID 117451499
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene
CID 117463412
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene
CID 117485456
4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
CID 117479040
2-(1-isocyanatocyclopentyl)-3-propan-2-yloxyphenol
CID 117407445
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
CID 117482713
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol?
The IUPAC name of 2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol (CID 117421472) is 2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol.
What is the SMILES notation for 2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol?
The canonical SMILES for 2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol is CS(=O)(=O)c1cccc(O)c1C1(N=C=O)CCC1.
What is the InChIKey of 2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol?
The InChIKey is MMDZJEFDZNNYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-18(16,17)10-5-2-4-9(15)11(10)12(13-8-14)6-3-7-12/h2,4-5,15H,3,6-7H2,1H3.
What are the key properties of 2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol?
2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol has a molecular weight of 267.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol is sourced from PubChem (CID 117421472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).