4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

C21H23NS — CID 164618032

IUPAC4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCNC1CCc2c(SCCc3cccc(C)c3)cccc21
InChIInChI=1S/C21H23NS/c1-3-13-22-20-11-10-19-18(20)8-5-9-21(19)23-14-12-17-7-4-6-16(2)15-17/h1,4-9,15,20,22H,10-14H2,2H3
InChIKeyDYXCPCGYRGPAJZ-UHFFFAOYSA-N
MW321.49 g/mol
LogP4.54
Rot. Bonds6

About 4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 164618032) has the molecular formula C21H23NS and a molecular weight of 321.49 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
PubChem CID164618032
Molecular FormulaC21H23NS
Molecular Weight321.49 g/mol
Exact Mass321.16
IUPAC Name4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCNC1CCc2c(SCCc3cccc(C)c3)cccc21
InChIInChI=1S/C21H23NS/c1-3-13-22-20-11-10-19-18(20)8-5-9-21(19)23-14-12-17-7-4-6-16(2)15-17/h1,4-9,15,20,22H,10-14H2,2H3
InChIKeyDYXCPCGYRGPAJZ-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (CID 164618032) is 4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is C#CCNC1CCc2c(SCCc3cccc(C)c3)cccc21.
What is the InChIKey of 4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is DYXCPCGYRGPAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NS/c1-3-13-22-20-11-10-19-18(20)8-5-9-21(19)23-14-12-17-7-4-6-16(2)15-17/h1,4-9,15,20,22H,10-14H2,2H3.
What are the key properties of 4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 321.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)ethylsulfanyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 164618032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).