3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid

C19H22O3S — CID 87967976

IUPAC3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(S)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H22O3S/c1-19(2,3)16(18(20)21)17(23)13-9-11-15(12-10-13)22-14-7-5-4-6-8-14/h4-12,16-17,23H,1-3H3,(H,20,21)
InChIKeyLLBVAOJFQGLADC-UHFFFAOYSA-N
MW330.45 g/mol
LogP5.20
Rot. Bonds5

About 3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid

3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid (PubChem CID 87967976) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid
PubChem CID87967976
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(S)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H22O3S/c1-19(2,3)16(18(20)21)17(23)13-9-11-15(12-10-13)22-14-7-5-4-6-8-14/h4-12,16-17,23H,1-3H3,(H,20,21)
InChIKeyLLBVAOJFQGLADC-UHFFFAOYSA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic 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

1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
CID 59819110
2-(4-phenoxyphenyl)propanoic acid
CID 527817
(2S)-2-methoxy-2-(4-phenoxyphenyl)acetic acid
CID 129384207
4-phenoxybenzoic acid;hydrochloride
CID 70385625
methyl (4-phenoxyphenyl) carbonate
CID 19704468
phenoxybenzene;propane-2,2-diol
CID 174556232
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
2-(4-phenoxyphenoxy)propanedioic acid
CID 18516803
tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate
CID 125457244
methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249298
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
N,N'-dimethyl-1-(4-phenoxyphenyl)methanediamine
CID 116954329

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid (CID 87967976) is 3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid is CC(C)(C)C(C(=O)O)C(S)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid?
The InChIKey is LLBVAOJFQGLADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S/c1-19(2,3)16(18(20)21)17(23)13-9-11-15(12-10-13)22-14-7-5-4-6-8-14/h4-12,16-17,23H,1-3H3,(H,20,21).
What are the key properties of 3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid?
3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid has a molecular weight of 330.45 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid is sourced from PubChem (CID 87967976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).