2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid

C12H15NO3S — CID 63893057

IUPAC2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid
SMILESCNC(=O)CCCSc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO3S/c1-13-11(14)7-4-8-17-10-6-3-2-5-9(10)12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyWESXLHWFQQYNCT-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.00
Rot. Bonds6

About 2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid

2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid (PubChem CID 63893057) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid
PubChem CID63893057
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid
SMILESCNC(=O)CCCSc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO3S/c1-13-11(14)7-4-8-17-10-6-3-2-5-9(10)12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyWESXLHWFQQYNCT-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
2-(2-acetamidoethylsulfanyl)benzoic acid
CID 43241365
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 16795753
2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid
CID 71156725
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
2-pent-3-ynylsulfanylbenzoic acid
CID 104804176
2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43169836
2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid
CID 71156608
4-(4-aminophenyl)sulfanyl-N-methylbutanamide
CID 63890787

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid?
The IUPAC name of 2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid (CID 63893057) is 2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid is CNC(=O)CCCSc1ccccc1C(=O)O.
What is the InChIKey of 2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid?
The InChIKey is WESXLHWFQQYNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-13-11(14)7-4-8-17-10-6-3-2-5-9(10)12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid?
2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid is sourced from PubChem (CID 63893057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).