2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid

C12H17NO4S3 — CID 66445862

IUPAC2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid
SMILESCc1cc(S(=O)(=O)N2CCSCC2CC(=O)O)c(C)s1
InChIInChI=1S/C12H17NO4S3/c1-8-5-11(9(2)19-8)20(16,17)13-3-4-18-7-10(13)6-12(14)15/h5,10H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyLAMFPOUKIKCYTG-UHFFFAOYSA-N
MW335.47 g/mol
LogP1.95
Rot. Bonds4

About 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid

2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid (PubChem CID 66445862) has the molecular formula C12H17NO4S3 and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid
PubChem CID66445862
Molecular FormulaC12H17NO4S3
Molecular Weight335.47 g/mol
Exact Mass335.03
IUPAC Name2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid
SMILESCc1cc(S(=O)(=O)N2CCSCC2CC(=O)O)c(C)s1
InChIInChI=1S/C12H17NO4S3/c1-8-5-11(9(2)19-8)20(16,17)13-3-4-18-7-10(13)6-12(14)15/h5,10H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyLAMFPOUKIKCYTG-UHFFFAOYSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-3-yl]acetic acid
CID 56903162
2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443907
2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443121
2-(4-tert-butylsulfonylthiomorpholin-3-yl)acetic acid
CID 66445474
2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443515
2-(4-sulfamoylthiomorpholin-3-yl)acetic acid
CID 114958951
2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 81264881
3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 62218191
1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422133
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid
CID 66445470
2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263446

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid (CID 66445862) is 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid is Cc1cc(S(=O)(=O)N2CCSCC2CC(=O)O)c(C)s1.
What is the InChIKey of 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid?
The InChIKey is LAMFPOUKIKCYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S3/c1-8-5-11(9(2)19-8)20(16,17)13-3-4-18-7-10(13)6-12(14)15/h5,10H,3-4,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid?
2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid has a molecular weight of 335.47 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).