2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride

C12H18ClNOS — CID 132989550

IUPAC2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride
SMILESCCC(C(=O)c1cccs1)N1CCCC1.Cl
InChIInChI=1S/C12H17NOS.ClH/c1-2-10(13-7-3-4-8-13)12(14)11-6-5-9-15-11;/h5-6,9-10H,2-4,7-8H2,1H3;1H
InChIKeyBKXIDTGPFNFYTD-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.23
Rot. Bonds4

About 2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride

2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride (PubChem CID 132989550) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride
PubChem CID132989550
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride
SMILESCCC(C(=O)c1cccs1)N1CCCC1.Cl
InChIInChI=1S/C12H17NOS.ClH/c1-2-10(13-7-3-4-8-13)12(14)11-6-5-9-15-11;/h5-6,9-10H,2-4,7-8H2,1H3;1H
InChIKeyBKXIDTGPFNFYTD-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride?
The IUPAC name of 2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride (CID 132989550) is 2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride?
The canonical SMILES for 2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride is CCC(C(=O)c1cccs1)N1CCCC1.Cl.
What is the InChIKey of 2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride?
The InChIKey is BKXIDTGPFNFYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS.ClH/c1-2-10(13-7-3-4-8-13)12(14)11-6-5-9-15-11;/h5-6,9-10H,2-4,7-8H2,1H3;1H.
What are the key properties of 2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride?
2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride has a molecular weight of 259.80 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 132989550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).