4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid

C15H21NO3S — CID 43169843

IUPAC4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid
SMILESCCN(CC)C(=O)CCCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H21NO3S/c1-3-16(4-2)14(17)6-5-11-20-13-9-7-12(8-10-13)15(18)19/h7-10H,3-6,11H2,1-2H3,(H,18,19)
InChIKeyBTTQLSWMLHJOQK-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.13
Rot. Bonds8

About 4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid

4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid (PubChem CID 43169843) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid
PubChem CID43169843
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid
SMILESCCN(CC)C(=O)CCCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H21NO3S/c1-3-16(4-2)14(17)6-5-11-20-13-9-7-12(8-10-13)15(18)19/h7-10H,3-6,11H2,1-2H3,(H,18,19)
InChIKeyBTTQLSWMLHJOQK-UHFFFAOYSA-N
XLogP3.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid
CID 61301257
4-[[5-(diethylamino)-5-oxopentanoyl]amino]benzoic acid
CID 119177704
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid
CID 79140517
4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid
CID 101037016
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
3-(4-chlorophenyl)sulfanyl-N-ethyl-N-(3-hydroxypropyl)propanamide
CID 115771889
2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid
CID 62819830
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 61021149
N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086505

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid?
The IUPAC name of 4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid (CID 43169843) is 4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid is CCN(CC)C(=O)CCCSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid?
The InChIKey is BTTQLSWMLHJOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-16(4-2)14(17)6-5-11-20-13-9-7-12(8-10-13)15(18)19/h7-10H,3-6,11H2,1-2H3,(H,18,19).
What are the key properties of 4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid?
4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid has a molecular weight of 295.40 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid is sourced from PubChem (CID 43169843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).