ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate

C12H23NO3S — CID 55145137

IUPACethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate
SMILESCCOC(=O)C(CCSC1CCOCC1)NC
InChIInChI=1S/C12H23NO3S/c1-3-16-12(14)11(13-2)6-9-17-10-4-7-15-8-5-10/h10-11,13H,3-9H2,1-2H3
InChIKeyCGZHFHVKTKCMQV-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.44
Rot. Bonds7

About ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate

ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate (PubChem CID 55145137) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate
PubChem CID55145137
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nameethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate
SMILESCCOC(=O)C(CCSC1CCOCC1)NC
InChIInChI=1S/C12H23NO3S/c1-3-16-12(14)11(13-2)6-9-17-10-4-7-15-8-5-10/h10-11,13H,3-9H2,1-2H3
InChIKeyCGZHFHVKTKCMQV-UHFFFAOYSA-N
XLogP1.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl thiomorpholine-3-carboxylate
CID 13604869
Methyl 2-(methylamino)-4-(methylsulfanyl)butanoate hydrochloride
CID 85616588
methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate hydrochloride
CID 146155229
2-Amino-3-(tetrahydro-pyran-2-ylsulfanyl)-propionic acid methyl ester
CID 3112542
3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate
CID 6712000
methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate
CID 18345630
Methyl 2-(methylamino)-4-(methylsulfanyl)butanoate
CID 23436119
Propan-2-yl 4-methylsulfanyl-2-(propan-2-ylamino)butanoate
CID 589665
L-Methionine, N-(1-methylethyl)-, 1-methylethyl ester
CID 22216949
Methyl 1,3-thiazinane-4-carboxylate
CID 84038716
Ethyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate
CID 103089361
Ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 116504396

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate?
The IUPAC name of ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate (CID 55145137) is ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate is CCOC(=O)C(CCSC1CCOCC1)NC.
What is the InChIKey of ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate?
The InChIKey is CGZHFHVKTKCMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-16-12(14)11(13-2)6-9-17-10-4-7-15-8-5-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate?
ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate has a molecular weight of 261.39 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-4-(oxan-4-ylsulfanyl)butanoate is sourced from PubChem (CID 55145137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).