(3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone

C12H15BrClNOS — CID 106839081

IUPAC(3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
SMILESCC(Cl)C1CCN(C(=O)c2sccc2Br)CC1
InChIInChI=1S/C12H15BrClNOS/c1-8(14)9-2-5-15(6-3-9)12(16)11-10(13)4-7-17-11/h4,7-9H,2-3,5-6H2,1H3
InChIKeyFQONUJQSGQVZLN-UHFFFAOYSA-N
MW336.68 g/mol
LogP3.99
Rot. Bonds2

About (3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone

(3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone (PubChem CID 106839081) has the molecular formula C12H15BrClNOS and a molecular weight of 336.68 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
PubChem CID106839081
Molecular FormulaC12H15BrClNOS
Molecular Weight336.68 g/mol
Exact Mass334.97
IUPAC Name(3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
SMILESCC(Cl)C1CCN(C(=O)c2sccc2Br)CC1
InChIInChI=1S/C12H15BrClNOS/c1-8(14)9-2-5-15(6-3-9)12(16)11-10(13)4-7-17-11/h4,7-9H,2-3,5-6H2,1H3
InChIKeyFQONUJQSGQVZLN-UHFFFAOYSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone (CID 106839081) is (3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone is CC(Cl)C1CCN(C(=O)c2sccc2Br)CC1.
What is the InChIKey of (3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone?
The InChIKey is FQONUJQSGQVZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNOS/c1-8(14)9-2-5-15(6-3-9)12(16)11-10(13)4-7-17-11/h4,7-9H,2-3,5-6H2,1H3.
What are the key properties of (3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone?
(3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone has a molecular weight of 336.68 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 106839081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).