1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

C14H21NO2S — CID 54878254

IUPAC1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCC(CO)CC1
InChIInChI=1S/C14H21NO2S/c16-11-12-6-8-15(9-7-12)14(17)5-1-3-13-4-2-10-18-13/h2,4,10,12,16H,1,3,5-9,11H2
InChIKeySAHFLHXJBDQMRZ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.30
Rot. Bonds5

About 1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 54878254) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID54878254
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCC(CO)CC1
InChIInChI=1S/C14H21NO2S/c16-11-12-6-8-15(9-7-12)14(17)5-1-3-13-4-2-10-18-13/h2,4,10,12,16H,1,3,5-9,11H2
InChIKeySAHFLHXJBDQMRZ-UHFFFAOYSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.30
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]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 54878254) is 1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)N1CCC(CO)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is SAHFLHXJBDQMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c16-11-12-6-8-15(9-7-12)14(17)5-1-3-13-4-2-10-18-13/h2,4,10,12,16H,1,3,5-9,11H2.
What are the key properties of 1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[4-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 267.39 g/mol, XLogP of 2.30, 5 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]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 54878254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).