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

C17H21NOS — CID 64691096

IUPAC2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1S(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H21NOS/c18-12-15-5-2-1-3-8-17(15)20(19)16-10-9-13-6-4-7-14(13)11-16/h9-11,15,17H,1-8H2
InChIKeyUWSWJLADKXIEHQ-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.76
Rot. Bonds2

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

2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile (PubChem CID 64691096) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile
PubChem CID64691096
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1S(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H21NOS/c18-12-15-5-2-1-3-8-17(15)20(19)16-10-9-13-6-4-7-14(13)11-16/h9-11,15,17H,1-8H2
InChIKeyUWSWJLADKXIEHQ-UHFFFAOYSA-N
XLogP3.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile
CID 64691072
2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile
CID 64690847
2-(3-chloro-4-fluorophenyl)sulfinylcyclopentane-1-carbonitrile
CID 115477472
2-(2,3-dihydro-1H-inden-5-ylsulfinyl)-N-ethylcyclopentan-1-amine
CID 64653023
3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-2-methylcyclopentan-1-amine
CID 64905529
2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile
CID 64690873
2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile
CID 64697763
2-(2,3-dihydro-1H-inden-5-ylsulfinyl)-N-propylcyclopentan-1-amine
CID 64651573
3-(2,3-dihydro-1H-inden-5-ylsulfinyl)cyclopentan-1-amine
CID 64723256
2-(2,3-dihydro-1H-inden-5-ylsulfinyl)-4,4-dimethylcyclohexan-1-amine
CID 64652400
2,3-dihydro-1H-indene-5-sulfinic acid
CID 22503835
1-[(1S,2R)-2-cyanocyclopentyl]-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 97347739

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile (CID 64691096) is 2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile is N#CC1CCCCCC1S(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile?
The InChIKey is UWSWJLADKXIEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c18-12-15-5-2-1-3-8-17(15)20(19)16-10-9-13-6-4-7-14(13)11-16/h9-11,15,17H,1-8H2.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile?
2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile has a molecular weight of 287.43 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylsulfinyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 64691096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).