2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid

C5H11BrO2S — CID 162394527

IUPAC2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid
SMILESCCS(C)(Br)CC(=O)O
InChIInChI=1S/C5H11BrO2S/c1-3-9(2,6)4-5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyNTLCBVSECRHKIM-UHFFFAOYSA-N
MW215.11 g/mol
LogP1.84
Rot. Bonds3

About 2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid

2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid (PubChem CID 162394527) has the molecular formula C5H11BrO2S and a molecular weight of 215.11 g/mol. Its IUPAC name is 2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid.

Molecular Properties

Compound Name2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid
PubChem CID162394527
Molecular FormulaC5H11BrO2S
Molecular Weight215.11 g/mol
Exact Mass213.97
IUPAC Name2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid
SMILESCCS(C)(Br)CC(=O)O
InChIInChI=1S/C5H11BrO2S/c1-3-9(2,6)4-5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyNTLCBVSECRHKIM-UHFFFAOYSA-N
XLogP1.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.11
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid?
The IUPAC name of 2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid (CID 162394527) is 2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid.
What is the SMILES notation for 2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid?
The canonical SMILES for 2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid is CCS(C)(Br)CC(=O)O.
What is the InChIKey of 2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid?
The InChIKey is NTLCBVSECRHKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO2S/c1-3-9(2,6)4-5(7)8/h3-4H2,1-2H3,(H,7,8).
What are the key properties of 2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid?
2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid has a molecular weight of 215.11 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid is sourced from PubChem (CID 162394527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).