[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate

C11H10N2OS — CID 121006509

IUPAC[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C11H10N2OS/c12-8-15-7-11(14)13-5-9-3-1-2-4-10(9)6-13/h1-4H,5-7H2
InChIKeyKJRGRCTVSDAJIW-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.74
Rot. Bonds2

About [2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate

[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate (PubChem CID 121006509) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is [2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate
PubChem CID121006509
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C11H10N2OS/c12-8-15-7-11(14)13-5-9-3-1-2-4-10(9)6-13/h1-4H,5-7H2
InChIKeyKJRGRCTVSDAJIW-UHFFFAOYSA-N
XLogP1.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate
CID 166512227
5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile
CID 166512202
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile
CID 51168790
1-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)ethanone
CID 62230150
3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile
CID 62231351
2-(2-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62204617
2-(4-aminophenoxy)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62205697
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888
2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62204619

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate (CID 121006509) is [2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate is N#CSCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of [2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate?
The InChIKey is KJRGRCTVSDAJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c12-8-15-7-11(14)13-5-9-3-1-2-4-10(9)6-13/h1-4H,5-7H2.
What are the key properties of [2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate?
[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate has a molecular weight of 218.28 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 121006509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).