2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium

C10H20BrOS+ — CID 158858874

IUPAC2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium
SMILESCC[C@@H](CC[S+](C)CCBr)C(C)=O
InChIInChI=1S/C10H20BrOS/c1-4-10(9(2)12)5-7-13(3)8-6-11/h10H,4-8H2,1-3H3/q+1/t10-,13?/m0/s1
InChIKeyLAHUDRVDSFOSRB-NKUHCKNESA-N
MW268.24 g/mol
LogP2.63
Rot. Bonds7

About 2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium

2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium (PubChem CID 158858874) has the molecular formula C10H20BrOS+ and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium.

Molecular Properties

Compound Name2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium
PubChem CID158858874
Molecular FormulaC10H20BrOS+
Molecular Weight268.24 g/mol
Exact Mass267.04
IUPAC Name2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium
SMILESCC[C@@H](CC[S+](C)CCBr)C(C)=O
InChIInChI=1S/C10H20BrOS/c1-4-10(9(2)12)5-7-13(3)8-6-11/h10H,4-8H2,1-3H3/q+1/t10-,13?/m0/s1
InChIKeyLAHUDRVDSFOSRB-NKUHCKNESA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium?
The IUPAC name of 2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium (CID 158858874) is 2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium.
What is the SMILES notation for 2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium?
The canonical SMILES for 2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium is CC[C@@H](CC[S+](C)CCBr)C(C)=O.
What is the InChIKey of 2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium?
The InChIKey is LAHUDRVDSFOSRB-NKUHCKNESA-N. The full InChI is InChI=1S/C10H20BrOS/c1-4-10(9(2)12)5-7-13(3)8-6-11/h10H,4-8H2,1-3H3/q+1/t10-,13?/m0/s1.
What are the key properties of 2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium?
2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium has a molecular weight of 268.24 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-[(3S)-3-ethyl-4-oxopentyl]-methylsulfanium is sourced from PubChem (CID 158858874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).