methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate

C12H23NO2S — CID 80600200

IUPACmethyl 2-methyl-3-(thian-2-ylmethylamino)butanoate
SMILESCOC(=O)C(C)C(C)NCC1CCCCS1
InChIInChI=1S/C12H23NO2S/c1-9(12(14)15-3)10(2)13-8-11-6-4-5-7-16-11/h9-11,13H,4-8H2,1-3H3
InChIKeyQDLJDXVDHDXDIX-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.06
Rot. Bonds5

About methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate

methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate (PubChem CID 80600200) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(thian-2-ylmethylamino)butanoate
PubChem CID80600200
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-methyl-3-(thian-2-ylmethylamino)butanoate
SMILESCOC(=O)C(C)C(C)NCC1CCCCS1
InChIInChI=1S/C12H23NO2S/c1-9(12(14)15-3)10(2)13-8-11-6-4-5-7-16-11/h9-11,13H,4-8H2,1-3H3
InChIKeyQDLJDXVDHDXDIX-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(thian-2-ylmethylamino)butan-2-ol
CID 80600593
methyl 2-methyl-3-[(2-methylcyclohexyl)methylamino]butanoate
CID 79391970
ethyl 2-(thian-2-ylmethylamino)butanoate
CID 80601085
N-cyclopropyl-2-(thian-2-ylmethylamino)propanamide
CID 80599814
(2R)-2-N-(thian-2-ylmethyl)propane-1,2-diamine
CID 104867949
methyl 2-methyl-3-[(1-methylpyrrolidin-2-yl)methylamino]butanoate
CID 106020245
2-(propan-2-ylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600978
methyl 2-(thian-2-ylmethylamino)acetate
CID 80600319
methyl 2-methyl-3-(oxolan-2-ylmethylamino)butanoate
CID 79391941
N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide
CID 80600231
methyl 2-(thian-2-yl)acetate
CID 89356872
1-cyclopropyl-N-(thian-2-ylmethyl)propan-2-amine
CID 104537124

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate?
The IUPAC name of methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate (CID 80600200) is methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate.
What is the SMILES notation for methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate?
The canonical SMILES for methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate is COC(=O)C(C)C(C)NCC1CCCCS1.
What is the InChIKey of methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate?
The InChIKey is QDLJDXVDHDXDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9(12(14)15-3)10(2)13-8-11-6-4-5-7-16-11/h9-11,13H,4-8H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate?
methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate has a molecular weight of 245.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate is sourced from PubChem (CID 80600200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).