2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid

C12H15NO3S — CID 43089209

IUPAC2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
SMILESCCNC(=O)C(C)Sc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO3S/c1-3-13-11(14)8(2)17-10-7-5-4-6-9(10)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNXAMJXBLGZELQJ-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.00
Rot. Bonds5

About 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid

2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid (PubChem CID 43089209) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
PubChem CID43089209
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
SMILESCCNC(=O)C(C)Sc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO3S/c1-3-13-11(14)8(2)17-10-7-5-4-6-9(10)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNXAMJXBLGZELQJ-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

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CID 875325
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2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 45282097
2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 17494567
2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 25489399
2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120549325
2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
N-butyl-2-(2-hydroxyphenyl)sulfanylpropanamide
CID 62026306
2-(1-carboxybutylsulfanyl)benzoic acid
CID 71364453
2-(4-aminophenyl)sulfanyl-N-ethylpropanamide
CID 43299394
(2R)-N-benzyl-2-(2,4-dimethylphenyl)sulfanylpropanamide
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CID 94214626

Frequently Asked Questions

What is the IUPAC name of 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid (CID 43089209) is 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid is CCNC(=O)C(C)Sc1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The InChIKey is NXAMJXBLGZELQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-13-11(14)8(2)17-10-7-5-4-6-9(10)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid is sourced from PubChem (CID 43089209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).