(3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid

C10H18N2O3S — CID 46201149

IUPAC(3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid
SMILESCN(C)CCNC(=O)[C@@H]1CSC[C@@H]1C(=O)O
InChIInChI=1S/C10H18N2O3S/c1-12(2)4-3-11-9(13)7-5-16-6-8(7)10(14)15/h7-8H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t7-,8+/m1/s1
InChIKeyHSLNUFSRZUUJHJ-SFYZADRCSA-N
MW246.33 g/mol
LogP-0.27
Rot. Bonds5

About (3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid

(3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid (PubChem CID 46201149) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is (3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid
PubChem CID46201149
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name(3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid
SMILESCN(C)CCNC(=O)[C@@H]1CSC[C@@H]1C(=O)O
InChIInChI=1S/C10H18N2O3S/c1-12(2)4-3-11-9(13)7-5-16-6-8(7)10(14)15/h7-8H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t7-,8+/m1/s1
InChIKeyHSLNUFSRZUUJHJ-SFYZADRCSA-N
XLogP-0.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid (CID 46201149) is (3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid is CN(C)CCNC(=O)[C@@H]1CSC[C@@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid?
The InChIKey is HSLNUFSRZUUJHJ-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-12(2)4-3-11-9(13)7-5-16-6-8(7)10(14)15/h7-8H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid?
(3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid is sourced from PubChem (CID 46201149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).