3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid

C10H17NO3S2 — CID 87816922

IUPAC3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid
SMILESCC(CNCCCS(=O)(=O)O)c1cccs1
InChIInChI=1S/C10H17NO3S2/c1-9(10-4-2-6-15-10)8-11-5-3-7-16(12,13)14/h2,4,6,9,11H,3,5,7-8H2,1H3,(H,12,13,14)
InChIKeyPBUYWPXUOAIVHF-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.72
Rot. Bonds7

About 3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid

3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid (PubChem CID 87816922) has the molecular formula C10H17NO3S2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid
PubChem CID87816922
Molecular FormulaC10H17NO3S2
Molecular Weight263.38 g/mol
Exact Mass263.06
IUPAC Name3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid
SMILESCC(CNCCCS(=O)(=O)O)c1cccs1
InChIInChI=1S/C10H17NO3S2/c1-9(10-4-2-6-15-10)8-11-5-3-7-16(12,13)14/h2,4,6,9,11H,3,5,7-8H2,1H3,(H,12,13,14)
InChIKeyPBUYWPXUOAIVHF-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-hydroxy-2-thiophen-2-ylethyl)amino]propyl]methanesulfonamide
CID 113221919
N-(2-methylpropyl)-3-thiophen-2-ylbutan-1-amine
CID 81020260
N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine
CID 54905323
2-thiophen-2-ylpropane-1-sulfonyl chloride
CID 83642993
3-(propan-2-ylamino)-N-(1-thiophen-2-ylethyl)propane-1-sulfonamide
CID 54972175
4-(propylamino)-N-(1-thiophen-2-ylpropyl)butane-1-sulfonamide
CID 106053458
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
N-(2-thiophen-2-ylpropyl)butan-2-amine
CID 115722128
N-[2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]ethyl]methanesulfonamide
CID 60909200
3-ethylsulfonyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 65092881
N-propan-2-yl-3-thiophen-2-ylbutanamide
CID 175911006
N-(thiadiazol-4-ylmethyl)-2-thiophen-2-ylpropan-1-amine
CID 115907644

Frequently Asked Questions

What is the IUPAC name of 3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid (CID 87816922) is 3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid is CC(CNCCCS(=O)(=O)O)c1cccs1.
What is the InChIKey of 3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid?
The InChIKey is PBUYWPXUOAIVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S2/c1-9(10-4-2-6-15-10)8-11-5-3-7-16(12,13)14/h2,4,6,9,11H,3,5,7-8H2,1H3,(H,12,13,14).
What are the key properties of 3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid?
3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid has a molecular weight of 263.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid is sourced from PubChem (CID 87816922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).