2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid

C8H13NO3S2 — CID 87095543

IUPAC2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid
SMILESCNC(Cc1ccsc1)CS(=O)(=O)O
InChIInChI=1S/C8H13NO3S2/c1-9-8(6-14(10,11)12)4-7-2-3-13-5-7/h2-3,5,8-9H,4,6H2,1H3,(H,10,11,12)
InChIKeyBRQJMCPSMIJROP-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.77
Rot. Bonds5

About 2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid

2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid (PubChem CID 87095543) has the molecular formula C8H13NO3S2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid
PubChem CID87095543
Molecular FormulaC8H13NO3S2
Molecular Weight235.33 g/mol
Exact Mass235.03
IUPAC Name2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid
SMILESCNC(Cc1ccsc1)CS(=O)(=O)O
InChIInChI=1S/C8H13NO3S2/c1-9-8(6-14(10,11)12)4-7-2-3-13-5-7/h2-3,5,8-9H,4,6H2,1H3,(H,10,11,12)
InChIKeyBRQJMCPSMIJROP-UHFFFAOYSA-N
XLogP0.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-methylsulfanyl-3-thiophen-3-ylpropan-2-amine
CID 62694241
N-methyl-1-propan-2-ylsulfanyl-3-thiophen-3-ylpropan-2-amine
CID 65132227
N-methyl-1-methylsulfonyl-4-thiophen-3-ylbutan-2-amine
CID 115623839
1-(3-chlorophenyl)-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 55095443
N-methyl-4-phenyl-1-thiophen-3-ylbutan-2-amine
CID 61078547
1-(2,6-dichlorophenyl)-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 62604150
N-methyl-1-pyridin-2-yl-3-thiophen-3-ylpropan-2-amine
CID 62601722
N-methyl-1-(thian-4-yl)-3-thiophen-3-ylpropan-2-amine
CID 105137524
1-(1,3-benzothiazol-2-yl)-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 105169666
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-thiophen-3-ylpropan-2-amine
CID 105166920
4-(4-methoxyphenyl)-N-methyl-1-thiophen-3-ylbutan-2-amine
CID 61078016
4-cyclohexyl-N-methyl-1-thiophen-3-ylbutan-2-amine
CID 61077655

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid?
The IUPAC name of 2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid (CID 87095543) is 2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid is CNC(Cc1ccsc1)CS(=O)(=O)O.
What is the InChIKey of 2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid?
The InChIKey is BRQJMCPSMIJROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S2/c1-9-8(6-14(10,11)12)4-7-2-3-13-5-7/h2-3,5,8-9H,4,6H2,1H3,(H,10,11,12).
What are the key properties of 2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid?
2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid has a molecular weight of 235.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid is sourced from PubChem (CID 87095543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).