2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile

C13H13NOS2 — CID 102067453

IUPAC2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile
SMILESCSC(=O)SC1Cc2ccccc2C1CC#N
InChIInChI=1S/C13H13NOS2/c1-16-13(15)17-12-8-9-4-2-3-5-10(9)11(12)6-7-14/h2-5,11-12H,6,8H2,1H3
InChIKeyOTVDYOQUWDPFDV-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.82
Rot. Bonds2

About 2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile

2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile (PubChem CID 102067453) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile
PubChem CID102067453
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile
SMILESCSC(=O)SC1Cc2ccccc2C1CC#N
InChIInChI=1S/C13H13NOS2/c1-16-13(15)17-12-8-9-4-2-3-5-10(9)11(12)6-7-14/h2-5,11-12H,6,8H2,1H3
InChIKeyOTVDYOQUWDPFDV-UHFFFAOYSA-N
XLogP3.82
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 66419895
N-[2-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 147490367
benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 91171384
(1S,2S)-1-ethyl-2,3-dihydro-1H-inden-2-ol
CID 130811012
(1R,2R)-1-fluoro-2-methylsulfanyl-2,3-dihydro-1H-indene
CID 14113346
2-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-1-phenylethanone
CID 101099857
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-cyano-2-ethylbutanamide
CID 66408882
ethane;[(1S)-2-methyl-2,3-dihydro-1H-inden-1-yl]methanol
CID 142999040
methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate
CID 137397996
N-[4-[(1-amino-2,3-dihydro-1H-inden-2-yl)sulfanyl]phenyl]acetamide
CID 64648963
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
CID 22956884

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile?
The IUPAC name of 2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile (CID 102067453) is 2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile?
The canonical SMILES for 2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile is CSC(=O)SC1Cc2ccccc2C1CC#N.
What is the InChIKey of 2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile?
The InChIKey is OTVDYOQUWDPFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS2/c1-16-13(15)17-12-8-9-4-2-3-5-10(9)11(12)6-7-14/h2-5,11-12H,6,8H2,1H3.
What are the key properties of 2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile?
2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile has a molecular weight of 263.39 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylcarbonylsulfanyl-2,3-dihydro-1H-inden-1-yl)acetonitrile is sourced from PubChem (CID 102067453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).