methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate

C15H29NO3S — CID 66115789

IUPACmethyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate
SMILESCCCCN(CCCC)C(=O)CSCC(C)C(=O)OC
InChIInChI=1S/C15H29NO3S/c1-5-7-9-16(10-8-6-2)14(17)12-20-11-13(3)15(18)19-4/h13H,5-12H2,1-4H3
InChIKeyNWMWYHPNIRPLSW-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.96
Rot. Bonds11

About methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate

methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate (PubChem CID 66115789) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate
PubChem CID66115789
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Namemethyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate
SMILESCCCCN(CCCC)C(=O)CSCC(C)C(=O)OC
InChIInChI=1S/C15H29NO3S/c1-5-7-9-16(10-8-6-2)14(17)12-20-11-13(3)15(18)19-4/h13H,5-12H2,1-4H3
InChIKeyNWMWYHPNIRPLSW-UHFFFAOYSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
CID 65419600
methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate
CID 115646956
methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate
CID 66115787
4-amino-N,N-dibutyl-3-methoxybutanamide
CID 103154284
2-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dipropylacetamide
CID 66103337
methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate
CID 66114217
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
CID 103736343
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2R)-2-methylnonanoate
CID 12525305
N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide
CID 559874

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate (CID 66115789) is methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate is CCCCN(CCCC)C(=O)CSCC(C)C(=O)OC.
What is the InChIKey of methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate?
The InChIKey is NWMWYHPNIRPLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-5-7-9-16(10-8-6-2)14(17)12-20-11-13(3)15(18)19-4/h13H,5-12H2,1-4H3.
What are the key properties of methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate?
methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate has a molecular weight of 303.47 g/mol, XLogP of 2.96, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dibutylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 66115789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).