(1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid

C15H20NO3S3+ — CID 57094076

IUPAC(1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CSC(=S)c1cccs1)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C15H19NO3S3/c1-10(9-22-14(20)12-6-4-8-21-12)13(17)16(15(18)19)7-3-5-11(16)2/h4,6,8,10-11H,3,5,7,9H2,1-2H3/p+1/t10?,11?,16-/m0/s1
InChIKeyLYAFXDUZHBKFRF-PRDDCLIZSA-O
MW358.53 g/mol
LogP4.00
Rot. Bonds4

About (1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid

(1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57094076) has the molecular formula C15H20NO3S3+ and a molecular weight of 358.53 g/mol. Its IUPAC name is (1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57094076
Molecular FormulaC15H20NO3S3+
Molecular Weight358.53 g/mol
Exact Mass358.06
IUPAC Name(1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CSC(=S)c1cccs1)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C15H19NO3S3/c1-10(9-22-14(20)12-6-4-8-21-12)13(17)16(15(18)19)7-3-5-11(16)2/h4,6,8,10-11H,3,5,7,9H2,1-2H3/p+1/t10?,11?,16-/m0/s1
InChIKeyLYAFXDUZHBKFRF-PRDDCLIZSA-O
XLogP4.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid (CID 57094076) is (1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid is CC(CSC(=S)c1cccs1)C(=O)[N@+]1(C(=O)O)CCCC1C.
What is the InChIKey of (1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is LYAFXDUZHBKFRF-PRDDCLIZSA-O. The full InChI is InChI=1S/C15H19NO3S3/c1-10(9-22-14(20)12-6-4-8-21-12)13(17)16(15(18)19)7-3-5-11(16)2/h4,6,8,10-11H,3,5,7,9H2,1-2H3/p+1/t10?,11?,16-/m0/s1.
What are the key properties of (1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid?
(1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 358.53 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[2-methyl-3-(thiophene-2-carbothioylsulfanyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57094076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).