(4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone

C11H15NO2S2 — CID 107036453

IUPAC(4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
SMILESCC1CN(C(=O)c2cc(S)cs2)CCC1O
InChIInChI=1S/C11H15NO2S2/c1-7-5-12(3-2-9(7)13)11(14)10-4-8(15)6-16-10/h4,6-7,9,13,15H,2-3,5H2,1H3
InChIKeyBPFVHDRAPBMCFT-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.88
Rot. Bonds1

About (4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone

(4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone (PubChem CID 107036453) has the molecular formula C11H15NO2S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is (4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
PubChem CID107036453
Molecular FormulaC11H15NO2S2
Molecular Weight257.38 g/mol
Exact Mass257.05
IUPAC Name(4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
SMILESCC1CN(C(=O)c2cc(S)cs2)CCC1O
InChIInChI=1S/C11H15NO2S2/c1-7-5-12(3-2-9(7)13)11(14)10-4-8(15)6-16-10/h4,6-7,9,13,15H,2-3,5H2,1H3
InChIKeyBPFVHDRAPBMCFT-UHFFFAOYSA-N
XLogP1.88
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
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 (4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
The IUPAC name of (4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone (CID 107036453) is (4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone.
What is the SMILES notation for (4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
The canonical SMILES for (4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone is CC1CN(C(=O)c2cc(S)cs2)CCC1O.
What is the InChIKey of (4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
The InChIKey is BPFVHDRAPBMCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S2/c1-7-5-12(3-2-9(7)13)11(14)10-4-8(15)6-16-10/h4,6-7,9,13,15H,2-3,5H2,1H3.
What are the key properties of (4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone?
(4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone has a molecular weight of 257.38 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 107036453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).