ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate

C15H23NO2S — CID 63808211

IUPACethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C15H23NO2S/c1-5-18-14(17)11-19-13-8-6-12(7-9-13)10-16-15(2,3)4/h6-9,16H,5,10-11H2,1-4H3
InChIKeyTXJFTTBZGGXRIC-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.23
Rot. Bonds6

About ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate

ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate (PubChem CID 63808211) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
PubChem CID63808211
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Nameethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C15H23NO2S/c1-5-18-14(17)11-19-13-8-6-12(7-9-13)10-16-15(2,3)4/h6-9,16H,5,10-11H2,1-4H3
InChIKeyTXJFTTBZGGXRIC-UHFFFAOYSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 55240397
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
2-methyl-N-[(4-propylsulfanylphenyl)methyl]propan-2-amine
CID 63804855
1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2-methylpropan-2-ol
CID 113384910
3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497082
methyl 2-[4-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809087
methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate
CID 10564709
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63807676
1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol
CID 114497084
2-methyl-N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63806927

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate (CID 63808211) is ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(CNC(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate?
The InChIKey is TXJFTTBZGGXRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-5-18-14(17)11-19-13-8-6-12(7-9-13)10-16-15(2,3)4/h6-9,16H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate?
ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate has a molecular weight of 281.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 63808211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).