4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid

C24H31NO5S2 — CID 142845849

IUPAC4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid
SMILESCCOCCOc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)S)CCN(CC)CC3)cc2)cc1
InChIInChI=1S/C24H31NO5S2/c1-3-25-15-13-24(14-16-25,23(26)31)32(27,28)22-11-7-20(8-12-22)19-5-9-21(10-6-19)30-18-17-29-4-2/h5-12H,3-4,13-18H2,1-2H3,(H,26,31)
InChIKeyCBJHQEDAPRCODJ-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.85
Rot. Bonds10

About 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid

4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid (PubChem CID 142845849) has the molecular formula C24H31NO5S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid.

Molecular Properties

Compound Name4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid
PubChem CID142845849
Molecular FormulaC24H31NO5S2
Molecular Weight477.65 g/mol
Exact Mass477.16
IUPAC Name4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid
SMILESCCOCCOc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)S)CCN(CC)CC3)cc2)cc1
InChIInChI=1S/C24H31NO5S2/c1-3-25-15-13-24(14-16-25,23(26)31)32(27,28)22-11-7-20(8-12-22)19-5-9-21(10-6-19)30-18-17-29-4-2/h5-12H,3-4,13-18H2,1-2H3,(H,26,31)
InChIKeyCBJHQEDAPRCODJ-UHFFFAOYSA-N
XLogP3.85
TPSA72.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-N-hydroxy-4-[4-[4-(4-hydroxybutoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623126
ethyl 1-ethyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 11132010
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
CID 11733857
4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate
CID 20595015
4-[2-(2-ethoxyethoxy)ethoxy]benzenesulfonic acid
CID 20595012
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
CID 11015396
4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
CID 11826871
ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 10906839
4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 11048042
ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 3754898
4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
CID 161227337
tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene
CID 161121621

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid?
The IUPAC name of 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid (CID 142845849) is 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid.
What is the SMILES notation for 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid?
The canonical SMILES for 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid is CCOCCOc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)S)CCN(CC)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid?
The InChIKey is CBJHQEDAPRCODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S2/c1-3-25-15-13-24(14-16-25,23(26)31)32(27,28)22-11-7-20(8-12-22)19-5-9-21(10-6-19)30-18-17-29-4-2/h5-12H,3-4,13-18H2,1-2H3,(H,26,31).
What are the key properties of 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid?
4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid has a molecular weight of 477.65 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid is sourced from PubChem (CID 142845849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).