[2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate

C21H25NO5S2 — CID 4018368

IUPAC[2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C(=S)N2CCC(O)CC2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO5S2/c1-3-26-20-14-16(21(28)22-12-10-17(23)11-13-22)6-9-19(20)27-29(24,25)18-7-4-15(2)5-8-18/h4-9,14,17,23H,3,10-13H2,1-2H3
InChIKeyYDSCNCMBRYRGBX-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.29
Rot. Bonds6

About [2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate

[2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 4018368) has the molecular formula C21H25NO5S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is [2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate
PubChem CID4018368
Molecular FormulaC21H25NO5S2
Molecular Weight435.57 g/mol
Exact Mass435.12
IUPAC Name[2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C(=S)N2CCC(O)CC2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO5S2/c1-3-26-20-14-16(21(28)22-12-10-17(23)11-13-22)6-9-19(20)27-29(24,25)18-7-4-15(2)5-8-18/h4-9,14,17,23H,3,10-13H2,1-2H3
InChIKeyYDSCNCMBRYRGBX-UHFFFAOYSA-N
XLogP3.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 4-methylbenzenesulfonate
CID 2288717
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126078511
[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214040
2-(4-ethoxy-3-methylphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98021084
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492
[2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122179
3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45329423
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
[2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate
CID 3114064

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate (CID 4018368) is [2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate is CCOc1cc(C(=S)N2CCC(O)CC2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is YDSCNCMBRYRGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S2/c1-3-26-20-14-16(21(28)22-12-10-17(23)11-13-22)6-9-19(20)27-29(24,25)18-7-4-15(2)5-8-18/h4-9,14,17,23H,3,10-13H2,1-2H3.
What are the key properties of [2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate?
[2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 435.57 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(4-hydroxypiperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 4018368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).