(3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone

C12H16BrNOS — CID 116568008

IUPAC(3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone
SMILESCCC1(C(=O)c2sccc2Br)CCNCC1
InChIInChI=1S/C12H16BrNOS/c1-2-12(4-6-14-7-5-12)11(15)10-9(13)3-8-16-10/h3,8,14H,2,4-7H2,1H3
InChIKeyPCITVQHLMIMCPM-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.47
Rot. Bonds3

About (3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone

(3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone (PubChem CID 116568008) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone
PubChem CID116568008
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name(3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone
SMILESCCC1(C(=O)c2sccc2Br)CCNCC1
InChIInChI=1S/C12H16BrNOS/c1-2-12(4-6-14-7-5-12)11(15)10-9(13)3-8-16-10/h3,8,14H,2,4-7H2,1H3
InChIKeyPCITVQHLMIMCPM-UHFFFAOYSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone?
The IUPAC name of (3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone (CID 116568008) is (3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone is CCC1(C(=O)c2sccc2Br)CCNCC1.
What is the InChIKey of (3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone?
The InChIKey is PCITVQHLMIMCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-2-12(4-6-14-7-5-12)11(15)10-9(13)3-8-16-10/h3,8,14H,2,4-7H2,1H3.
What are the key properties of (3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone?
(3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone has a molecular weight of 302.24 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-(4-ethylpiperidin-4-yl)methanone is sourced from PubChem (CID 116568008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).