4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene

C12H11NOS — CID 117309720

IUPAC4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene
SMILESO=C=NC1(c2cccc3c2CCS3)CC1
InChIInChI=1S/C12H11NOS/c14-8-13-12(5-6-12)10-2-1-3-11-9(10)4-7-15-11/h1-3H,4-7H2
InChIKeyYOAIODFJTZVCJF-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.66
Rot. Bonds2

About 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene

4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene (PubChem CID 117309720) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene
PubChem CID117309720
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene
SMILESO=C=NC1(c2cccc3c2CCS3)CC1
InChIInChI=1S/C12H11NOS/c14-8-13-12(5-6-12)10-2-1-3-11-9(10)4-7-15-11/h1-3H,4-7H2
InChIKeyYOAIODFJTZVCJF-UHFFFAOYSA-N
XLogP2.66
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.66
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

4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran
CID 117290052
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117290193
4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene
CID 117304389
4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole
CID 117358069
4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one
CID 117337739
4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole
CID 117332709
[1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol
CID 117112525
2,3-dihydro-1-benzothiophen-4-ol
CID 12937898
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
CID 117046871
2-(1-isocyanatocyclobutyl)benzonitrile
CID 117287817

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene?
The IUPAC name of 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene (CID 117309720) is 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene is O=C=NC1(c2cccc3c2CCS3)CC1.
What is the InChIKey of 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene?
The InChIKey is YOAIODFJTZVCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c14-8-13-12(5-6-12)10-2-1-3-11-9(10)4-7-15-11/h1-3H,4-7H2.
What are the key properties of 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene?
4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene has a molecular weight of 217.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 117309720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).