N-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide

C12H20BrNO3S — CID 104522408

IUPACN-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC1(CBr)CCCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H20BrNO3S/c13-9-12(6-2-3-7-12)14-11(15)10-5-1-4-8-18(10,16)17/h10H,1-9H2,(H,14,15)
InChIKeyPMXDUUIQYBGQTF-UHFFFAOYSA-N
MW338.27 g/mol
LogP1.78
Rot. Bonds3

About N-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide

N-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide (PubChem CID 104522408) has the molecular formula C12H20BrNO3S and a molecular weight of 338.27 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide
PubChem CID104522408
Molecular FormulaC12H20BrNO3S
Molecular Weight338.27 g/mol
Exact Mass337.03
IUPAC NameN-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC1(CBr)CCCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H20BrNO3S/c13-9-12(6-2-3-7-12)14-11(15)10-5-1-4-8-18(10,16)17/h10H,1-9H2,(H,14,15)
InChIKeyPMXDUUIQYBGQTF-UHFFFAOYSA-N
XLogP1.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide (CID 104522408) is N-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide is O=C(NC1(CBr)CCCC1)C1CCCCS1(=O)=O.
What is the InChIKey of N-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is PMXDUUIQYBGQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3S/c13-9-12(6-2-3-7-12)14-11(15)10-5-1-4-8-18(10,16)17/h10H,1-9H2,(H,14,15).
What are the key properties of N-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide?
N-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 338.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclopentyl]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104522408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).