butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate

C19H29NO2S — CID 69467556

IUPACbutyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)Sc1ccc2c(c1)CC(NCC)C2
InChIInChI=1S/C19H29NO2S/c1-5-7-10-22-18(21)19(3,4)23-17-9-8-14-11-16(20-6-2)12-15(14)13-17/h8-9,13,16,20H,5-7,10-12H2,1-4H3
InChIKeyDUUDIKAKGSDEIV-UHFFFAOYSA-N
MW335.51 g/mol
LogP3.98
Rot. Bonds8

About butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate

butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate (PubChem CID 69467556) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namebutyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate
PubChem CID69467556
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Namebutyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)Sc1ccc2c(c1)CC(NCC)C2
InChIInChI=1S/C19H29NO2S/c1-5-7-10-22-18(21)19(3,4)23-17-9-8-14-11-16(20-6-2)12-15(14)13-17/h8-9,13,16,20H,5-7,10-12H2,1-4H3
InChIKeyDUUDIKAKGSDEIV-UHFFFAOYSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate
CID 68861315
2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid
CID 141090714
butyl 2-iodo-2-methylpropanoate
CID 87865989
2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
CID 141135951
6-[[2-(pentylamino)-2,3-dihydro-1H-inden-5-yl]oxy]pyridine-3-carboxamide
CID 66672841
butyl 3-(ethylamino)pyrrolidine-1-carboxylate
CID 69158445
butyl 2-methyl-2-propanoyloxypropanoate
CID 153381899
2-methyl-2-[[2-[propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoic acid
CID 59693398
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
butyl 2-butoxy-2,2-bis(sulfanyl)acetate
CID 141383867
tert-butyl N-[7-(pentylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 67920486
hexyl 2-methyl-2-propylsulfanylpropanoate
CID 89362808

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate (CID 69467556) is butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate is CCCCOC(=O)C(C)(C)Sc1ccc2c(c1)CC(NCC)C2.
What is the InChIKey of butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is DUUDIKAKGSDEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-5-7-10-22-18(21)19(3,4)23-17-9-8-14-11-16(20-6-2)12-15(14)13-17/h8-9,13,16,20H,5-7,10-12H2,1-4H3.
What are the key properties of butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate?
butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 335.51 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 69467556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).