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

C11H21NO3S — CID 60694216

IUPACmethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate
SMILESCOC(=O)C(CCSC)NCC1CCCO1
InChIInChI=1S/C11H21NO3S/c1-14-11(13)10(5-7-16-2)12-8-9-4-3-6-15-9/h9-10,12H,3-8H2,1-2H3
InChIKeyIKTGTAVRYDPSCP-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.05
Rot. Bonds7

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

methyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate (PubChem CID 60694216) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate
PubChem CID60694216
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Namemethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate
SMILESCOC(=O)C(CCSC)NCC1CCCO1
InChIInChI=1S/C11H21NO3S/c1-14-11(13)10(5-7-16-2)12-8-9-4-3-6-15-9/h9-10,12H,3-8H2,1-2H3
InChIKeyIKTGTAVRYDPSCP-UHFFFAOYSA-N
XLogP1.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate (CID 60694216) is methyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate is COC(=O)C(CCSC)NCC1CCCO1.
What is the InChIKey of methyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate?
The InChIKey is IKTGTAVRYDPSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-14-11(13)10(5-7-16-2)12-8-9-4-3-6-15-9/h9-10,12H,3-8H2,1-2H3.
What are the key properties of methyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate?
methyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate has a molecular weight of 247.36 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate is sourced from PubChem (CID 60694216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).