4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid

C11H17NO2S — CID 79948576

IUPAC4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid
SMILESC#CCNC1(C(=O)O)CSCCC1(C)C
InChIInChI=1S/C11H17NO2S/c1-4-6-12-11(9(13)14)8-15-7-5-10(11,2)3/h1,12H,5-8H2,2-3H3,(H,13,14)
InChIKeyMSEPJSVEKJZYSP-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.20
Rot. Bonds3

About 4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid

4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid (PubChem CID 79948576) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid
PubChem CID79948576
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid
SMILESC#CCNC1(C(=O)O)CSCCC1(C)C
InChIInChI=1S/C11H17NO2S/c1-4-6-12-11(9(13)14)8-15-7-5-10(11,2)3/h1,12H,5-8H2,2-3H3,(H,13,14)
InChIKeyMSEPJSVEKJZYSP-UHFFFAOYSA-N
XLogP1.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid?
The IUPAC name of 4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid (CID 79948576) is 4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid is C#CCNC1(C(=O)O)CSCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid?
The InChIKey is MSEPJSVEKJZYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-4-6-12-11(9(13)14)8-15-7-5-10(11,2)3/h1,12H,5-8H2,2-3H3,(H,13,14).
What are the key properties of 4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid?
4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid has a molecular weight of 227.33 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid is sourced from PubChem (CID 79948576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).