tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate

C17H27NO2S — CID 116687821

IUPACtert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate
SMILESCC(C)(C)NCc1ccccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO2S/c1-16(2,3)18-11-13-9-7-8-10-14(13)21-12-15(19)20-17(4,5)6/h7-10,18H,11-12H2,1-6H3
InChIKeyWRXFBBQPBLBSLZ-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate

tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate (PubChem CID 116687821) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate
PubChem CID116687821
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nametert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate
SMILESCC(C)(C)NCc1ccccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO2S/c1-16(2,3)18-11-13-9-7-8-10-14(13)21-12-15(19)20-17(4,5)6/h7-10,18H,11-12H2,1-6H3
InChIKeyWRXFBBQPBLBSLZ-UHFFFAOYSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 116687791
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155
tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate
CID 116687775
2-methyl-N-[[2-(2-methylbutylsulfanyl)phenyl]methyl]propan-2-amine
CID 107761708
tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 116687766
tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 114865294
tert-butyl 2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]peroxyphenyl]acetate
CID 88715166
tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate
CID 10356421
ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 63807506
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
N-[[2-(4-bromophenyl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
CID 63809395
N-[2-[(tert-butylamino)methyl]phenyl]acetamide
CID 66385215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate (CID 116687821) is tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate is CC(C)(C)NCc1ccccc1SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate?
The InChIKey is WRXFBBQPBLBSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-16(2,3)18-11-13-9-7-8-10-14(13)21-12-15(19)20-17(4,5)6/h7-10,18H,11-12H2,1-6H3.
What are the key properties of tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate?
tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate has a molecular weight of 309.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 116687821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).