2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid

C17H17NO4S — CID 826760

IUPAC2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid
SMILESCC(C)c1ccc(Sc2ccc([N+](=O)[O-])cc2CC(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-11(2)12-3-6-15(7-4-12)23-16-8-5-14(18(21)22)9-13(16)10-17(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyIOVYGUKTFDMLCT-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.50
Rot. Bonds6

About 2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid

2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid (PubChem CID 826760) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid
PubChem CID826760
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid
SMILESCC(C)c1ccc(Sc2ccc([N+](=O)[O-])cc2CC(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-11(2)12-3-6-15(7-4-12)23-16-8-5-14(18(21)22)9-13(16)10-17(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyIOVYGUKTFDMLCT-UHFFFAOYSA-N
XLogP4.50
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879174
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-2-phenylhydrazine
CID 169385478
[5-fluoro-2-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63813424
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
CID 69012306
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 69014427

Frequently Asked Questions

What is the IUPAC name of 2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid (CID 826760) is 2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid is CC(C)c1ccc(Sc2ccc([N+](=O)[O-])cc2CC(=O)O)cc1.
What is the InChIKey of 2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid?
The InChIKey is IOVYGUKTFDMLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-11(2)12-3-6-15(7-4-12)23-16-8-5-14(18(21)22)9-13(16)10-17(19)20/h3-9,11H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid?
2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid has a molecular weight of 331.39 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 826760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).