1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol

C15H23NO2S — CID 171874917

IUPAC1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C15H23NO2S/c17-14(7-10-19)15(18)13-3-1-11(2-4-13)12-5-8-16-9-6-12/h1-4,12,14-19H,5-10H2
InChIKeyXQIIQVQAINSWLE-UHFFFAOYSA-N
MW281.42 g/mol
LogP1.87
Rot. Bonds5

About 1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol

1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874917) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874917
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C15H23NO2S/c17-14(7-10-19)15(18)13-3-1-11(2-4-13)12-5-8-16-9-6-12/h1-4,12,14-19H,5-10H2
InChIKeyXQIIQVQAINSWLE-UHFFFAOYSA-N
XLogP1.87
TPSA52.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol (CID 171874917) is 1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol is OC(CCS)C(O)c1ccc(C2CCNCC2)cc1.
What is the InChIKey of 1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is XQIIQVQAINSWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c17-14(7-10-19)15(18)13-3-1-11(2-4-13)12-5-8-16-9-6-12/h1-4,12,14-19H,5-10H2.
What are the key properties of 1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol?
1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 281.42 g/mol, XLogP of 1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-piperidin-4-ylphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).