3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid

C12H14FNO3S — CID 80557073

IUPAC3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
SMILESCCN(C)C(=O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H14FNO3S/c1-3-14(2)11(15)7-18-10-6-8(12(16)17)4-5-9(10)13/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyFZNWGTCNTGIBHC-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.09
Rot. Bonds5

About 3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid

3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid (PubChem CID 80557073) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
PubChem CID80557073
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
SMILESCCN(C)C(=O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H14FNO3S/c1-3-14(2)11(15)7-18-10-6-8(12(16)17)4-5-9(10)13/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyFZNWGTCNTGIBHC-UHFFFAOYSA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557060
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80556389
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531
4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100
3-[[ethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196363
4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
CID 83172369
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072
4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 80554904

Frequently Asked Questions

What is the IUPAC name of 3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The IUPAC name of 3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid (CID 80557073) is 3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The canonical SMILES for 3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid is CCN(C)C(=O)CSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The InChIKey is FZNWGTCNTGIBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-3-14(2)11(15)7-18-10-6-8(12(16)17)4-5-9(10)13/h4-6H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid has a molecular weight of 271.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid is sourced from PubChem (CID 80557073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).