4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid

C14H21NO2S — CID 57307281

IUPAC4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid
SMILESCCN(CC)c1ccc(C(S)CCC(=O)O)cc1
InChIInChI=1S/C14H21NO2S/c1-3-15(4-2)12-7-5-11(6-8-12)13(18)9-10-14(16)17/h5-8,13,18H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyCAFIASWCPPKNHS-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.37
Rot. Bonds7

About 4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid

4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid (PubChem CID 57307281) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid
PubChem CID57307281
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid
SMILESCCN(CC)c1ccc(C(S)CCC(=O)O)cc1
InChIInChI=1S/C14H21NO2S/c1-3-15(4-2)12-7-5-11(6-8-12)13(18)9-10-14(16)17/h5-8,13,18H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyCAFIASWCPPKNHS-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid?
The IUPAC name of 4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid (CID 57307281) is 4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid.
What is the SMILES notation for 4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid?
The canonical SMILES for 4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid is CCN(CC)c1ccc(C(S)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid?
The InChIKey is CAFIASWCPPKNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-15(4-2)12-7-5-11(6-8-12)13(18)9-10-14(16)17/h5-8,13,18H,3-4,9-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid?
4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid is sourced from PubChem (CID 57307281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).