methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate

C12H23NO3S — CID 116504345

IUPACmethyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate
SMILESCCSCCC(NCC1CCCO1)C(=O)OC
InChIInChI=1S/C12H23NO3S/c1-3-17-8-6-11(12(14)15-2)13-9-10-5-4-7-16-10/h10-11,13H,3-9H2,1-2H3
InChIKeyGATQPVVRPQOZSO-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.44
Rot. Bonds8

About methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate

methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate (PubChem CID 116504345) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate
PubChem CID116504345
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Namemethyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate
SMILESCCSCCC(NCC1CCCO1)C(=O)OC
InChIInChI=1S/C12H23NO3S/c1-3-17-8-6-11(12(14)15-2)13-9-10-5-4-7-16-10/h10-11,13H,3-9H2,1-2H3
InChIKeyGATQPVVRPQOZSO-UHFFFAOYSA-N
XLogP1.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate
CID 106495709
4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
CID 116504175
methyl 2-methyl-3-(oxolan-2-ylmethylamino)butanoate
CID 79391941
methyl 3-methyl-2-(oxolan-2-ylmethylamino)butanoate
CID 43386449
(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 30030430
2-(ethylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide
CID 106495560
2-(oxolan-2-ylmethylamino)heptanamide
CID 61006217
methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate
CID 97019343
2-(oxan-2-ylmethylamino)hexanoic acid
CID 103243520
ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate
CID 114784517
2-amino-4-methoxy-N-(oxolan-2-ylmethyl)butanamide
CID 62472979
methyl 2-(oxolan-2-ylmethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 60994062

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate?
The IUPAC name of methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate (CID 116504345) is methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate.
What is the SMILES notation for methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate?
The canonical SMILES for methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate is CCSCCC(NCC1CCCO1)C(=O)OC.
What is the InChIKey of methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate?
The InChIKey is GATQPVVRPQOZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-17-8-6-11(12(14)15-2)13-9-10-5-4-7-16-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate?
methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate has a molecular weight of 261.39 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate is sourced from PubChem (CID 116504345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).