5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid

C11H15NO2S3 — CID 113489320

IUPAC5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CNCC2CSCCS2)c1
InChIInChI=1S/C11H15NO2S3/c13-11(14)8-3-9(17-6-8)4-12-5-10-7-15-1-2-16-10/h3,6,10,12H,1-2,4-5,7H2,(H,13,14)
InChIKeyBSPLKLXZLRGFLD-UHFFFAOYSA-N
MW289.45 g/mol
LogP2.38
Rot. Bonds5

About 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid

5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid (PubChem CID 113489320) has the molecular formula C11H15NO2S3 and a molecular weight of 289.45 g/mol. Its IUPAC name is 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid
PubChem CID113489320
Molecular FormulaC11H15NO2S3
Molecular Weight289.45 g/mol
Exact Mass289.03
IUPAC Name5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CNCC2CSCCS2)c1
InChIInChI=1S/C11H15NO2S3/c13-11(14)8-3-9(17-6-8)4-12-5-10-7-15-1-2-16-10/h3,6,10,12H,1-2,4-5,7H2,(H,13,14)
InChIKeyBSPLKLXZLRGFLD-UHFFFAOYSA-N
XLogP2.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103264391
methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 115908102
3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide
CID 115696182
3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid
CID 103264357
N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106078382
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 102837618
4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid
CID 113489573
4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol
CID 113256943
1-(1,4-dithian-2-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 115696168
1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 115696225
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-sulfonamide
CID 126833104
2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid
CID 113489440

Frequently Asked Questions

What is the IUPAC name of 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid (CID 113489320) is 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid is O=C(O)c1csc(CNCC2CSCCS2)c1.
What is the InChIKey of 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid?
The InChIKey is BSPLKLXZLRGFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S3/c13-11(14)8-3-9(17-6-8)4-12-5-10-7-15-1-2-16-10/h3,6,10,12H,1-2,4-5,7H2,(H,13,14).
What are the key properties of 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid?
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid has a molecular weight of 289.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 113489320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).