2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid

C13H16O5S — CID 22460501

IUPAC2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid
SMILESO=C(O)CCC(OCC(S)c1ccccc1)C(=O)O
InChIInChI=1S/C13H16O5S/c14-12(15)7-6-10(13(16)17)18-8-11(19)9-4-2-1-3-5-9/h1-5,10-11,19H,6-8H2,(H,14,15)(H,16,17)
InChIKeyNKBNLKJTRRRCMT-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.99
Rot. Bonds8

About 2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid

2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid (PubChem CID 22460501) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid.

Molecular Properties

Compound Name2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid
PubChem CID22460501
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid
SMILESO=C(O)CCC(OCC(S)c1ccccc1)C(=O)O
InChIInChI=1S/C13H16O5S/c14-12(15)7-6-10(13(16)17)18-8-11(19)9-4-2-1-3-5-9/h1-5,10-11,19H,6-8H2,(H,14,15)(H,16,17)
InChIKeyNKBNLKJTRRRCMT-UHFFFAOYSA-N
XLogP1.99
TPSA83.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol
CID 87494521
ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)
CID 87208179
5-phenylnonanedioic acid
CID 54103206
(2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid
CID 70362572
(4R)-4-amino-4-(4-phenoxyphenyl)butanoic acid
CID 28744353
sulfanyl 2-phenyl-2-sulfanylacetate
CID 174405012
2-phenyloctadecanedioic acid
CID 23016344
4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid
CID 57307281
5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid
CID 139938294
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
4-hydroxy-4-(4-phenoxyphenyl)butanoic acid
CID 43209399
6-(2,2-diphenylethoxy)-6-oxohexanoic acid
CID 141096193

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid?
The IUPAC name of 2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid (CID 22460501) is 2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid.
What is the SMILES notation for 2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid?
The canonical SMILES for 2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid is O=C(O)CCC(OCC(S)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid?
The InChIKey is NKBNLKJTRRRCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c14-12(15)7-6-10(13(16)17)18-8-11(19)9-4-2-1-3-5-9/h1-5,10-11,19H,6-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid?
2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid has a molecular weight of 284.33 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid is sourced from PubChem (CID 22460501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).