methyl 3-(methylamino)-2-(thian-4-yl)propanoate

C10H19NO2S — CID 117239539

IUPACmethyl 3-(methylamino)-2-(thian-4-yl)propanoate
SMILESCNCC(C(=O)OC)C1CCSCC1
InChIInChI=1S/C10H19NO2S/c1-11-7-9(10(12)13-2)8-3-5-14-6-4-8/h8-9,11H,3-7H2,1-2H3
InChIKeyIUZJUVPYMYUUOL-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.14
Rot. Bonds4

About methyl 3-(methylamino)-2-(thian-4-yl)propanoate

methyl 3-(methylamino)-2-(thian-4-yl)propanoate (PubChem CID 117239539) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is methyl 3-(methylamino)-2-(thian-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(methylamino)-2-(thian-4-yl)propanoate
PubChem CID117239539
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Namemethyl 3-(methylamino)-2-(thian-4-yl)propanoate
SMILESCNCC(C(=O)OC)C1CCSCC1
InChIInChI=1S/C10H19NO2S/c1-11-7-9(10(12)13-2)8-3-5-14-6-4-8/h8-9,11H,3-7H2,1-2H3
InChIKeyIUZJUVPYMYUUOL-UHFFFAOYSA-N
XLogP1.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyclopropyl-3-(methylamino)propanoate
CID 117245476
methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate
CID 117239646
methyl 3-hydroxy-2-(thiolan-3-yl)propanoate
CID 117238513
methyl 2-cyclopentyl-3-(cyclopropylamino)propanoate
CID 117245851
methyl 2-cyclobutyl-3-(cyclobutylamino)propanoate
CID 117245680
2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid
CID 66795678
methyl 2-(thiolan-3-yl)propanoate
CID 176838406
methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate
CID 117238166
methyl 2-cyclopentyl-3-sulfanylpropanoate
CID 117245914
methyl 2-chloro-2-cyclopropylacetate
CID 15659586
methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate
CID 58938762
3-methylsulfanyl-2-(thian-4-yl)propanoic acid
CID 117239862

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylamino)-2-(thian-4-yl)propanoate?
The IUPAC name of methyl 3-(methylamino)-2-(thian-4-yl)propanoate (CID 117239539) is methyl 3-(methylamino)-2-(thian-4-yl)propanoate.
What is the SMILES notation for methyl 3-(methylamino)-2-(thian-4-yl)propanoate?
The canonical SMILES for methyl 3-(methylamino)-2-(thian-4-yl)propanoate is CNCC(C(=O)OC)C1CCSCC1.
What is the InChIKey of methyl 3-(methylamino)-2-(thian-4-yl)propanoate?
The InChIKey is IUZJUVPYMYUUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-11-7-9(10(12)13-2)8-3-5-14-6-4-8/h8-9,11H,3-7H2,1-2H3.
What are the key properties of methyl 3-(methylamino)-2-(thian-4-yl)propanoate?
methyl 3-(methylamino)-2-(thian-4-yl)propanoate has a molecular weight of 217.33 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylamino)-2-(thian-4-yl)propanoate is sourced from PubChem (CID 117239539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).