2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid

C7H11NO3S3 — CID 174634905

IUPAC2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid
SMILESCCCN1C=CSC1(C=S)S(=O)(=O)O
InChIInChI=1S/C7H11NO3S3/c1-2-3-8-4-5-13-7(8,6-12)14(9,10)11/h4-6H,2-3H2,1H3,(H,9,10,11)
InChIKeyDREWZCGYINADBN-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.46
Rot. Bonds4

About 2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid

2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid (PubChem CID 174634905) has the molecular formula C7H11NO3S3 and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid.

Molecular Properties

Compound Name2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid
PubChem CID174634905
Molecular FormulaC7H11NO3S3
Molecular Weight253.37 g/mol
Exact Mass252.99
IUPAC Name2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid
SMILESCCCN1C=CSC1(C=S)S(=O)(=O)O
InChIInChI=1S/C7H11NO3S3/c1-2-3-8-4-5-13-7(8,6-12)14(9,10)11/h4-6H,2-3H2,1H3,(H,9,10,11)
InChIKeyDREWZCGYINADBN-UHFFFAOYSA-N
XLogP1.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid?
The IUPAC name of 2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid (CID 174634905) is 2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid.
What is the SMILES notation for 2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid?
The canonical SMILES for 2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid is CCCN1C=CSC1(C=S)S(=O)(=O)O.
What is the InChIKey of 2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid?
The InChIKey is DREWZCGYINADBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S3/c1-2-3-8-4-5-13-7(8,6-12)14(9,10)11/h4-6H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid?
2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid has a molecular weight of 253.37 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanethioyl-3-propyl-1,3-thiazole-2-sulfonic acid is sourced from PubChem (CID 174634905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).