methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate

C8H11NO2S2 — CID 53256614

IUPACmethyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1sccc1N
InChIInChI=1S/C8H11NO2S2/c1-11-7(10)3-5-13-8-6(9)2-4-12-8/h2,4H,3,5,9H2,1H3
InChIKeyYBBDDARIUGACPP-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.99
Rot. Bonds4

About methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate

methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate (PubChem CID 53256614) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate
PubChem CID53256614
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Namemethyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1sccc1N
InChIInChI=1S/C8H11NO2S2/c1-11-7(10)3-5-13-8-6(9)2-4-12-8/h2,4H,3,5,9H2,1H3
InChIKeyYBBDDARIUGACPP-UHFFFAOYSA-N
XLogP1.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate
CID 63331710
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036
methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate
CID 60877672
methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate
CID 43617667
methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate
CID 112724335
methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
CID 63370198
methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 62188952
methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
CID 114566747
methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate
CID 115547531

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate (CID 53256614) is methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate is COC(=O)CCSc1sccc1N.
What is the InChIKey of methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate?
The InChIKey is YBBDDARIUGACPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-11-7(10)3-5-13-8-6(9)2-4-12-8/h2,4H,3,5,9H2,1H3.
What are the key properties of methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate?
methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate has a molecular weight of 217.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate is sourced from PubChem (CID 53256614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).