[2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide

C9H18BrNOS — CID 118713942

IUPAC[2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide
SMILESC[S+](C)CC(=O)NC1CCCC1.[Br-]
InChIInChI=1S/C9H17NOS.BrH/c1-12(2)7-9(11)10-8-5-3-4-6-8;/h8H,3-7H2,1-2H3;1H
InChIKeyPXZLKKAUIBCAEZ-UHFFFAOYSA-N
MW268.22 g/mol
LogP-2.07
Rot. Bonds3

About [2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide

[2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide (PubChem CID 118713942) has the molecular formula C9H18BrNOS and a molecular weight of 268.22 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide
PubChem CID118713942
Molecular FormulaC9H18BrNOS
Molecular Weight268.22 g/mol
Exact Mass267.03
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide
SMILESC[S+](C)CC(=O)NC1CCCC1.[Br-]
InChIInChI=1S/C9H17NOS.BrH/c1-12(2)7-9(11)10-8-5-3-4-6-8;/h8H,3-7H2,1-2H3;1H
InChIKeyPXZLKKAUIBCAEZ-UHFFFAOYSA-N
XLogP-2.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-2.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide (CID 118713942) is [2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide is C[S+](C)CC(=O)NC1CCCC1.[Br-].
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide?
The InChIKey is PXZLKKAUIBCAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS.BrH/c1-12(2)7-9(11)10-8-5-3-4-6-8;/h8H,3-7H2,1-2H3;1H.
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide?
[2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide has a molecular weight of 268.22 g/mol, XLogP of -2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl]-dimethylsulfanium bromide is sourced from PubChem (CID 118713942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).