3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile

C18H24N2S — CID 79626442

IUPAC3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(Sc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C18H24N2S/c1-2-20-18(13-19)10-4-7-17(12-18)21-16-9-8-14-5-3-6-15(14)11-16/h8-9,11,17,20H,2-7,10,12H2,1H3
InChIKeyLIEOTRPMARKAAP-UHFFFAOYSA-N
MW300.47 g/mol
LogP4.08
Rot. Bonds4

About 3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile

3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile (PubChem CID 79626442) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile
PubChem CID79626442
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC Name3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(Sc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C18H24N2S/c1-2-20-18(13-19)10-4-7-17(12-18)21-16-9-8-14-5-3-6-15(14)11-16/h8-9,11,17,20H,2-7,10,12H2,1H3
InChIKeyLIEOTRPMARKAAP-UHFFFAOYSA-N
XLogP4.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile (CID 79626442) is 3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile is CCNC1(C#N)CCCC(Sc2ccc3c(c2)CCC3)C1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile?
The InChIKey is LIEOTRPMARKAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-2-20-18(13-19)10-4-7-17(12-18)21-16-9-8-14-5-3-6-15(14)11-16/h8-9,11,17,20H,2-7,10,12H2,1H3.
What are the key properties of 3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile?
3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile has a molecular weight of 300.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79626442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).