ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate

C14H27NO3S — CID 106495604

IUPACethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate
SMILESCCNC(C)(CCSCC1CCCO1)C(=O)OCC
InChIInChI=1S/C14H27NO3S/c1-4-15-14(3,13(16)17-5-2)8-10-19-11-12-7-6-9-18-12/h12,15H,4-11H2,1-3H3
InChIKeyVUNBCUNMGOFWSK-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.22
Rot. Bonds9

About ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate

ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate (PubChem CID 106495604) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate
PubChem CID106495604
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Nameethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate
SMILESCCNC(C)(CCSCC1CCCO1)C(=O)OCC
InChIInChI=1S/C14H27NO3S/c1-4-15-14(3,13(16)17-5-2)8-10-19-11-12-7-6-9-18-12/h12,15H,4-11H2,1-3H3
InChIKeyVUNBCUNMGOFWSK-UHFFFAOYSA-N
XLogP2.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid
CID 106495705
methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate
CID 106495708
ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate
CID 80557990
ethyl 2-amino-2-cyclopropyl-3-(oxolan-2-ylmethylsulfanyl)propanoate
CID 106495711
2-(ethylamino)-2-methyl-5-(oxolan-2-ylmethylsulfanyl)pentan-1-ol
CID 106497569
2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid
CID 103973806
methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate
CID 106495524
ethyl 2-methyl-2-[[(2S)-oxan-2-yl]methylsulfanyl]propanoate
CID 59268005
ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate
CID 63115258
methyl 2-hydroxy-2-methyl-3-(oxolan-2-ylmethylsulfanyl)propanoate
CID 106493583
2-(ethylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide
CID 106495560
ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate
CID 106495060

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate?
The IUPAC name of ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate (CID 106495604) is ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate is CCNC(C)(CCSCC1CCCO1)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate?
The InChIKey is VUNBCUNMGOFWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-4-15-14(3,13(16)17-5-2)8-10-19-11-12-7-6-9-18-12/h12,15H,4-11H2,1-3H3.
What are the key properties of ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate?
ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate has a molecular weight of 289.44 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate is sourced from PubChem (CID 106495604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).