1-methylsulfanylcyclopropane-1-carboxylic acid

C5H8O2S — CID 22102233

IUPAC1-methylsulfanylcyclopropane-1-carboxylic acid
SMILESCSC1(C(=O)O)CC1
InChIInChI=1S/C5H8O2S/c1-8-5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyCZDQABULEQWLGA-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.97
Rot. Bonds2

About 1-methylsulfanylcyclopropane-1-carboxylic acid

1-methylsulfanylcyclopropane-1-carboxylic acid (PubChem CID 22102233) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 1-methylsulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfanylcyclopropane-1-carboxylic acid
PubChem CID22102233
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name1-methylsulfanylcyclopropane-1-carboxylic acid
SMILESCSC1(C(=O)O)CC1
InChIInChI=1S/C5H8O2S/c1-8-5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyCZDQABULEQWLGA-UHFFFAOYSA-N
XLogP0.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-methylsulfanylcyclopropane-1-carboxylic acid (CID 22102233) is 1-methylsulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-methylsulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-methylsulfanylcyclopropane-1-carboxylic acid is CSC1(C(=O)O)CC1.
What is the InChIKey of 1-methylsulfanylcyclopropane-1-carboxylic acid?
The InChIKey is CZDQABULEQWLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-8-5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7).
What are the key properties of 1-methylsulfanylcyclopropane-1-carboxylic acid?
1-methylsulfanylcyclopropane-1-carboxylic acid has a molecular weight of 132.18 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22102233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).