ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate

C17H24ClNO3S — CID 176611133

IUPACethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate
SMILESCCOC(=O)CC1(NS(=O)C(C)(C)C)CCc2ccc(Cl)cc21
InChIInChI=1S/C17H24ClNO3S/c1-5-22-15(20)11-17(19-23(21)16(2,3)4)9-8-12-6-7-13(18)10-14(12)17/h6-7,10,19H,5,8-9,11H2,1-4H3
InChIKeyQZCKJINTODMLLE-UHFFFAOYSA-N
MW357.90 g/mol
LogP3.49
Rot. Bonds5

About ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate

ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate (PubChem CID 176611133) has the molecular formula C17H24ClNO3S and a molecular weight of 357.90 g/mol. Its IUPAC name is ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate
PubChem CID176611133
Molecular FormulaC17H24ClNO3S
Molecular Weight357.90 g/mol
Exact Mass357.12
IUPAC Nameethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate
SMILESCCOC(=O)CC1(NS(=O)C(C)(C)C)CCc2ccc(Cl)cc21
InChIInChI=1S/C17H24ClNO3S/c1-5-22-15(20)11-17(19-23(21)16(2,3)4)9-8-12-6-7-13(18)10-14(12)17/h6-7,10,19H,5,8-9,11H2,1-4H3
InChIKeyQZCKJINTODMLLE-UHFFFAOYSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.90
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 170356452
ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
CID 71059492
ethyl 1-amino-5-chloro-2,3-dihydroindene-1-carboxylate
CID 56646988
ethyl (2R)-2-amino-5-chloro-1,3-dihydroindene-2-carboxylate
CID 97290484
ethyl 2-[1-(ethylamino)-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 65234108
tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium
CID 174147052
ethyl 2-(1-amino-2,3-dihydroinden-1-yl)acetate
CID 79848288
ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate
CID 72669587
ethyl 2-(1-amino-7-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate
CID 174154255
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate
CID 134848412
ethyl 2-[1-(tert-butylsulfinylamino)cyclobutyl]pyrimidine-5-carboxylate
CID 166372879

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate?
The IUPAC name of ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate (CID 176611133) is ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate?
The canonical SMILES for ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate is CCOC(=O)CC1(NS(=O)C(C)(C)C)CCc2ccc(Cl)cc21.
What is the InChIKey of ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate?
The InChIKey is QZCKJINTODMLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3S/c1-5-22-15(20)11-17(19-23(21)16(2,3)4)9-8-12-6-7-13(18)10-14(12)17/h6-7,10,19H,5,8-9,11H2,1-4H3.
What are the key properties of ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate?
ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate has a molecular weight of 357.90 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate is sourced from PubChem (CID 176611133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).