[4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone

C18H27NO3S — CID 70759129

IUPAC[4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCCC1CCCCN1C(=O)c1ccc(SCCO)cc1
InChIInChI=1S/C18H27NO3S/c1-22-13-4-6-16-5-2-3-11-19(16)18(21)15-7-9-17(10-8-15)23-14-12-20/h7-10,16,20H,2-6,11-14H2,1H3
InChIKeyQPXFFWGSGYYUKQ-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.19
Rot. Bonds8

About [4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone

[4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone (PubChem CID 70759129) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is [4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone
PubChem CID70759129
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name[4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCCC1CCCCN1C(=O)c1ccc(SCCO)cc1
InChIInChI=1S/C18H27NO3S/c1-22-13-4-6-16-5-2-3-11-19(16)18(21)15-7-9-17(10-8-15)23-14-12-20/h7-10,16,20H,2-6,11-14H2,1H3
InChIKeyQPXFFWGSGYYUKQ-UHFFFAOYSA-N
XLogP3.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone (CID 70759129) is [4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone is COCCCC1CCCCN1C(=O)c1ccc(SCCO)cc1.
What is the InChIKey of [4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone?
The InChIKey is QPXFFWGSGYYUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-22-13-4-6-16-5-2-3-11-19(16)18(21)15-7-9-17(10-8-15)23-14-12-20/h7-10,16,20H,2-6,11-14H2,1H3.
What are the key properties of [4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone?
[4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone has a molecular weight of 337.49 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethylsulfanyl)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 70759129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).