methylsulfanylmethyl 3-(dimethylamino)propanoate

C7H15NO2S — CID 129287916

IUPACmethylsulfanylmethyl 3-(dimethylamino)propanoate
SMILESCSCOC(=O)CCN(C)C
InChIInChI=1S/C7H15NO2S/c1-8(2)5-4-7(9)10-6-11-3/h4-6H2,1-3H3
InChIKeyUAPQHPRCBXMTOL-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.80
Rot. Bonds5

About methylsulfanylmethyl 3-(dimethylamino)propanoate

methylsulfanylmethyl 3-(dimethylamino)propanoate (PubChem CID 129287916) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is methylsulfanylmethyl 3-(dimethylamino)propanoate.

Molecular Properties

Compound Namemethylsulfanylmethyl 3-(dimethylamino)propanoate
PubChem CID129287916
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Namemethylsulfanylmethyl 3-(dimethylamino)propanoate
SMILESCSCOC(=O)CCN(C)C
InChIInChI=1S/C7H15NO2S/c1-8(2)5-4-7(9)10-6-11-3/h4-6H2,1-3H3
InChIKeyUAPQHPRCBXMTOL-UHFFFAOYSA-N
XLogP0.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 3-(dimethylamino)propanoate
CID 20769160
dodecyl 3-(dimethylamino)propanoate
CID 11483031
[3-(2,2-dimethylhydrazinyl)-3-oxopropyl] 3-(dimethylamino)propanoate
CID 170030362
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
2-(dimethylamino)ethyl 4-oxopentanoate
CID 21027209
2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193477
ethyl 7-(dimethylamino)heptanoate
CID 170069476
3-(dimethylamino)propyl 3-sulfanylpropanoate
CID 71427111
butyl 4-(dimethylamino)butanoate
CID 89434908
cyclopentyl 3-(dimethylamino)propanoate
CID 143992011
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252
2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate
CID 170213867

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl 3-(dimethylamino)propanoate?
The IUPAC name of methylsulfanylmethyl 3-(dimethylamino)propanoate (CID 129287916) is methylsulfanylmethyl 3-(dimethylamino)propanoate.
What is the SMILES notation for methylsulfanylmethyl 3-(dimethylamino)propanoate?
The canonical SMILES for methylsulfanylmethyl 3-(dimethylamino)propanoate is CSCOC(=O)CCN(C)C.
What is the InChIKey of methylsulfanylmethyl 3-(dimethylamino)propanoate?
The InChIKey is UAPQHPRCBXMTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-8(2)5-4-7(9)10-6-11-3/h4-6H2,1-3H3.
What are the key properties of methylsulfanylmethyl 3-(dimethylamino)propanoate?
methylsulfanylmethyl 3-(dimethylamino)propanoate has a molecular weight of 177.27 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl 3-(dimethylamino)propanoate is sourced from PubChem (CID 129287916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).