(4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone

C11H18BrNOS — CID 114683554

IUPAC(4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone
SMILESCC1CN(C(=O)C2CCCS2)CCC1Br
InChIInChI=1S/C11H18BrNOS/c1-8-7-13(5-4-9(8)12)11(14)10-3-2-6-15-10/h8-10H,2-7H2,1H3
InChIKeyBCRYTRQMQACPLS-UHFFFAOYSA-N
MW292.24 g/mol
LogP2.51
Rot. Bonds1

About (4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone

(4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone (PubChem CID 114683554) has the molecular formula C11H18BrNOS and a molecular weight of 292.24 g/mol. Its IUPAC name is (4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone
PubChem CID114683554
Molecular FormulaC11H18BrNOS
Molecular Weight292.24 g/mol
Exact Mass291.03
IUPAC Name(4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone
SMILESCC1CN(C(=O)C2CCCS2)CCC1Br
InChIInChI=1S/C11H18BrNOS/c1-8-7-13(5-4-9(8)12)11(14)10-3-2-6-15-10/h8-10H,2-7H2,1H3
InChIKeyBCRYTRQMQACPLS-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-bromopiperidin-1-yl)-(thiolan-2-yl)methanone
CID 80661060
(4-bromo-3-methylpiperidin-1-yl)-cyclopropylmethanone
CID 114683325
[4-(methylamino)piperidin-1-yl]-(thiolan-2-yl)methanone
CID 119560753
[3-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595802
[3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595887
(3-fluoroazetidin-1-yl)-(thiolan-2-yl)methanone
CID 130626212
[3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone
CID 168813793
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone
CID 80553846
[3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone
CID 130531474
piperidin-1-yl(thian-2-yl)methanone
CID 80596392
[4-(aminomethyl)piperidin-1-yl]-(thiolan-2-yl)methanone;hydrochloride
CID 119423169
(4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone
CID 104930782

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone?
The IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone (CID 114683554) is (4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone.
What is the SMILES notation for (4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone?
The canonical SMILES for (4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone is CC1CN(C(=O)C2CCCS2)CCC1Br.
What is the InChIKey of (4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone?
The InChIKey is BCRYTRQMQACPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNOS/c1-8-7-13(5-4-9(8)12)11(14)10-3-2-6-15-10/h8-10H,2-7H2,1H3.
What are the key properties of (4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone?
(4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone has a molecular weight of 292.24 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone is sourced from PubChem (CID 114683554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).