6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine

C11H11NO3S — CID 117346568

IUPAC6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine
SMILESCSc1c(CN=C=O)ccc2c1OCCO2
InChIInChI=1S/C11H11NO3S/c1-16-11-8(6-12-7-13)2-3-9-10(11)15-5-4-14-9/h2-3H,4-6H2,1H3
InChIKeyZZGQRQFABYFKOY-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.02
Rot. Bonds3

About 6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine

6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 117346568) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine
PubChem CID117346568
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine
SMILESCSc1c(CN=C=O)ccc2c1OCCO2
InChIInChI=1S/C11H11NO3S/c1-16-11-8(6-12-7-13)2-3-9-10(11)15-5-4-14-9/h2-3H,4-6H2,1H3
InChIKeyZZGQRQFABYFKOY-UHFFFAOYSA-N
XLogP2.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.02
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

(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117303095
6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117351753
1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117353690
4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117393139
3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117426583
ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117453550
6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
CID 117283360
7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
CID 117277211
5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393141
2-(isocyanatomethyl)-5-methylsulfanylphenol
CID 117285414
2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 117381903
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719

Frequently Asked Questions

What is the IUPAC name of 6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine (CID 117346568) is 6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine is CSc1c(CN=C=O)ccc2c1OCCO2.
What is the InChIKey of 6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ZZGQRQFABYFKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-16-11-8(6-12-7-13)2-3-9-10(11)15-5-4-14-9/h2-3H,4-6H2,1H3.
What are the key properties of 6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine?
6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 237.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 117346568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).