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

C12H13NO3S2 — CID 117455583

IUPAC4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene
SMILESCSc1cc(C2(N=C=O)CC2)ccc1S(C)(=O)=O
InChIInChI=1S/C12H13NO3S2/c1-17-10-7-9(12(5-6-12)13-8-14)3-4-11(10)18(2,15)16/h3-4,7H,5-6H2,1-2H3
InChIKeyMQFJNBAKKCIMLM-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.14
Rot. Bonds4

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

4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene (PubChem CID 117455583) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene.

Molecular Properties

Compound Name4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene
PubChem CID117455583
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene
SMILESCSc1cc(C2(N=C=O)CC2)ccc1S(C)(=O)=O
InChIInChI=1S/C12H13NO3S2/c1-17-10-7-9(12(5-6-12)13-8-14)3-4-11(10)18(2,15)16/h3-4,7H,5-6H2,1-2H3
InChIKeyMQFJNBAKKCIMLM-UHFFFAOYSA-N
XLogP2.14
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.14
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-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
CID 117479040
5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol
CID 117451499
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810
4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
CID 117342569
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117461992
2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene
CID 117435316
1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117312308
1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene
CID 117417500
4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
CID 117482713
1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene
CID 117485456
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene
CID 117463412

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene?
The IUPAC name of 4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene (CID 117455583) is 4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene.
What is the SMILES notation for 4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene?
The canonical SMILES for 4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene is CSc1cc(C2(N=C=O)CC2)ccc1S(C)(=O)=O.
What is the InChIKey of 4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene?
The InChIKey is MQFJNBAKKCIMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-17-10-7-9(12(5-6-12)13-8-14)3-4-11(10)18(2,15)16/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene?
4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene has a molecular weight of 283.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene is sourced from PubChem (CID 117455583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).