[2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone

C12H20BrNOS — CID 80658961

IUPAC[2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone
SMILESO=C(C1CCCCS1)N1CCCCC1CBr
InChIInChI=1S/C12H20BrNOS/c13-9-10-5-1-3-7-14(10)12(15)11-6-2-4-8-16-11/h10-11H,1-9H2
InChIKeyKYBVYJSYUAAPCL-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.05
Rot. Bonds2

About [2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone

[2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone (PubChem CID 80658961) has the molecular formula C12H20BrNOS and a molecular weight of 306.27 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone
PubChem CID80658961
Molecular FormulaC12H20BrNOS
Molecular Weight306.27 g/mol
Exact Mass305.04
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone
SMILESO=C(C1CCCCS1)N1CCCCC1CBr
InChIInChI=1S/C12H20BrNOS/c13-9-10-5-1-3-7-14(10)12(15)11-6-2-4-8-16-11/h10-11H,1-9H2
InChIKeyKYBVYJSYUAAPCL-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.05
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 [2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone (CID 80658961) is [2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone is O=C(C1CCCCS1)N1CCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone?
The InChIKey is KYBVYJSYUAAPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNOS/c13-9-10-5-1-3-7-14(10)12(15)11-6-2-4-8-16-11/h10-11H,1-9H2.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone has a molecular weight of 306.27 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone is sourced from PubChem (CID 80658961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).