2-(4-propan-2-ylsulfanylanilino)acetic acid

C11H15NO2S — CID 82494664

IUPAC2-(4-propan-2-ylsulfanylanilino)acetic acid
SMILESCC(C)Sc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C11H15NO2S/c1-8(2)15-10-5-3-9(4-6-10)12-7-11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)
InChIKeyVGCONFKDAACRIG-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.68
Rot. Bonds5

About 2-(4-propan-2-ylsulfanylanilino)acetic acid

2-(4-propan-2-ylsulfanylanilino)acetic acid (PubChem CID 82494664) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylanilino)acetic acid
PubChem CID82494664
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-(4-propan-2-ylsulfanylanilino)acetic acid
SMILESCC(C)Sc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C11H15NO2S/c1-8(2)15-10-5-3-9(4-6-10)12-7-11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)
InChIKeyVGCONFKDAACRIG-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-propan-2-ylsulfanylanilino)pentanoic acid
CID 115218894
(4-propan-2-ylsulfanylphenyl)carbamic acid
CID 115170656
(E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid
CID 115236909
2-(4-propan-2-ylsulfanylanilino)ethanol
CID 96671487
N-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine
CID 115226560
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
3-(4-propan-2-ylsulfanylanilino)propane-1-thiol
CID 115224630
3-amino-2,2-dimethyl-N-(4-propan-2-ylsulfanylphenyl)propanamide
CID 115154519
3-amino-3-methyl-N-(4-propan-2-ylsulfanylphenyl)butanamide
CID 115154849
2-(4-bromoanilino)acetic acid
CID 6917281
azane;2-(4-hydroxyanilino)acetic acid
CID 70465187
2-[4-(dimethylamino)anilino]acetic acid
CID 28744032

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylanilino)acetic acid?
The IUPAC name of 2-(4-propan-2-ylsulfanylanilino)acetic acid (CID 82494664) is 2-(4-propan-2-ylsulfanylanilino)acetic acid.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylanilino)acetic acid?
The canonical SMILES for 2-(4-propan-2-ylsulfanylanilino)acetic acid is CC(C)Sc1ccc(NCC(=O)O)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylanilino)acetic acid?
The InChIKey is VGCONFKDAACRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8(2)15-10-5-3-9(4-6-10)12-7-11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-propan-2-ylsulfanylanilino)acetic acid?
2-(4-propan-2-ylsulfanylanilino)acetic acid has a molecular weight of 225.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylanilino)acetic acid is sourced from PubChem (CID 82494664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).