tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate

C15H31NO2S — CID 116687918

IUPACtert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate
SMILESCCCNC(CSCC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H31NO2S/c1-8-9-16-12(14(2,3)4)10-19-11-13(17)18-15(5,6)7/h12,16H,8-11H2,1-7H3
InChIKeyAZRBKVVBOLDVOR-UHFFFAOYSA-N
MW289.49 g/mol
LogP3.48
Rot. Bonds7

About tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate

tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate (PubChem CID 116687918) has the molecular formula C15H31NO2S and a molecular weight of 289.49 g/mol. Its IUPAC name is tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate
PubChem CID116687918
Molecular FormulaC15H31NO2S
Molecular Weight289.49 g/mol
Exact Mass289.21
IUPAC Nametert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate
SMILESCCCNC(CSCC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H31NO2S/c1-8-9-16-12(14(2,3)4)10-19-11-13(17)18-15(5,6)7/h12,16H,8-11H2,1-7H3
InChIKeyAZRBKVVBOLDVOR-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate
CID 116688074
methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778488
3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine
CID 64611891
tert-butyl 2-[2-cyclohexyl-2-(ethylamino)ethyl]sulfanylacetate
CID 116687889
tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate
CID 107511557
methyl 2-[2-(propylamino)pentylsulfanyl]acetate
CID 64612703
tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate
CID 54147463
tert-butyl 2-butanoylsulfanylacetate
CID 545929
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate
CID 116688034
tert-butyl N-[3-methyl-2-(propylamino)butyl]carbamate
CID 107254098
tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 116686958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate (CID 116687918) is tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate is CCCNC(CSCC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate?
The InChIKey is AZRBKVVBOLDVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2S/c1-8-9-16-12(14(2,3)4)10-19-11-13(17)18-15(5,6)7/h12,16H,8-11H2,1-7H3.
What are the key properties of tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate?
tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate has a molecular weight of 289.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate is sourced from PubChem (CID 116687918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).