1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone

C12H17NO2S — CID 60956906

IUPAC1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC(CO)CC1
InChIInChI=1S/C12H17NO2S/c14-8-10-1-4-13(5-2-10)12(15)7-11-3-6-16-9-11/h3,6,9-10,14H,1-2,4-5,7-8H2
InChIKeyKCXBSLRXWORJQV-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.52
Rot. Bonds3

About 1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone

1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 60956906) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID60956906
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC(CO)CC1
InChIInChI=1S/C12H17NO2S/c14-8-10-1-4-13(5-2-10)12(15)7-11-3-6-16-9-11/h3,6,9-10,14H,1-2,4-5,7-8H2
InChIKeyKCXBSLRXWORJQV-UHFFFAOYSA-N
XLogP1.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone (CID 60956906) is 1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCC(CO)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is KCXBSLRXWORJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-8-10-1-4-13(5-2-10)12(15)7-11-3-6-16-9-11/h3,6,9-10,14H,1-2,4-5,7-8H2.
What are the key properties of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone?
1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 239.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)piperidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 60956906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).