5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile

C14H17NOS — CID 63793177

IUPAC5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile
SMILESN#CCCCCS(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C14H17NOS/c15-9-2-1-3-10-17(16)14-8-7-12-5-4-6-13(12)11-14/h7-8,11H,1-6,10H2
InChIKeyABKUEAOFHQIGSJ-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.98
Rot. Bonds5

About 5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile

5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile (PubChem CID 63793177) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile
PubChem CID63793177
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile
SMILESN#CCCCCS(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C14H17NOS/c15-9-2-1-3-10-17(16)14-8-7-12-5-4-6-13(12)11-14/h7-8,11H,1-6,10H2
InChIKeyABKUEAOFHQIGSJ-UHFFFAOYSA-N
XLogP2.98
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethylphenyl)sulfinylpentanenitrile
CID 63790520
4-(4-cyanobutylsulfinyl)benzoic acid
CID 54966273
4-(2,3-dihydro-1H-inden-5-ylsulfinyl)-1-thiophen-2-ylbutan-1-one
CID 64638484
5-(3-methoxyphenyl)sulfinylpentanenitrile
CID 63791056
3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-1-phenylpropan-1-one
CID 116694915
2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996550
4-(3-bromophenyl)sulfinylbutanenitrile
CID 64690435
5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanenitrile
CID 54965695
1-(2,3-dihydro-1H-inden-5-ylsulfinyl)-3,3-dimethylbutan-2-amine
CID 64652817
2,3-dihydro-1H-indene-5-sulfinic acid
CID 22503835
4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
CID 61287818
N-(3-aminopropyl)-3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-N-methylpropanamide
CID 81329335

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile (CID 63793177) is 5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile is N#CCCCCS(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile?
The InChIKey is ABKUEAOFHQIGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c15-9-2-1-3-10-17(16)14-8-7-12-5-4-6-13(12)11-14/h7-8,11H,1-6,10H2.
What are the key properties of 5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile?
5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile has a molecular weight of 247.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile is sourced from PubChem (CID 63793177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).