2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid

C11H21NO2S — CID 79951343

IUPAC2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid
SMILESCC(C)CNC1(C(=O)O)CCCSC1C
InChIInChI=1S/C11H21NO2S/c1-8(2)7-12-11(10(13)14)5-4-6-15-9(11)3/h8-9,12H,4-7H2,1-3H3,(H,13,14)
InChIKeyLQLBCUQYTFFYOA-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.97
Rot. Bonds4

About 2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid

2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid (PubChem CID 79951343) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid
PubChem CID79951343
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid
SMILESCC(C)CNC1(C(=O)O)CCCSC1C
InChIInChI=1S/C11H21NO2S/c1-8(2)7-12-11(10(13)14)5-4-6-15-9(11)3/h8-9,12H,4-7H2,1-3H3,(H,13,14)
InChIKeyLQLBCUQYTFFYOA-UHFFFAOYSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(propan-2-ylamino)thiane-3-carboxamide
CID 79951940
methyl 2-methyl-3-(propan-2-ylamino)thiane-3-carboxylate
CID 79951445
methyl 2-methyl-3-(propylamino)thiane-3-carboxylate
CID 79951747
2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
CID 79952142
3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide
CID 79952038
3-methyl-1-(2-methylpropylamino)cyclopentane-1-carboxylic acid
CID 64516179
3-methoxy-2-methylthiane-3-carboxylic acid
CID 116769485
methyl 3-anilino-2-methylthiane-3-carboxylate
CID 79951242
2-methoxy-1-(2-methylpropylamino)cyclohexane-1-carboxamide
CID 106872898
2,4,4-trimethyl-1-(2-methylpropylamino)cyclohexane-1-carboxamide
CID 81320441
1-(2-methylpropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095026
3-[ethyl(formyl)amino]-2-methylthiane-3-carboxylic acid
CID 79952048

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid (CID 79951343) is 2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid is CC(C)CNC1(C(=O)O)CCCSC1C.
What is the InChIKey of 2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid?
The InChIKey is LQLBCUQYTFFYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-8(2)7-12-11(10(13)14)5-4-6-15-9(11)3/h8-9,12H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid?
2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid has a molecular weight of 231.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylpropylamino)thiane-3-carboxylic acid is sourced from PubChem (CID 79951343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).