2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid

C11H20O5S2 — CID 65442356

IUPAC2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid
SMILESCCS(=O)(=O)CCCS(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C11H20O5S2/c1-2-18(15,16)7-3-6-17(14)9-11(4-5-11)8-10(12)13/h2-9H2,1H3,(H,12,13)
InChIKeyCVXDJZYFMAYOFE-UHFFFAOYSA-N
MW296.41 g/mol
LogP0.81
Rot. Bonds9

About 2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid

2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid (PubChem CID 65442356) has the molecular formula C11H20O5S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid
PubChem CID65442356
Molecular FormulaC11H20O5S2
Molecular Weight296.41 g/mol
Exact Mass296.08
IUPAC Name2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid
SMILESCCS(=O)(=O)CCCS(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C11H20O5S2/c1-2-18(15,16)7-3-6-17(14)9-11(4-5-11)8-10(12)13/h2-9H2,1H3,(H,12,13)
InChIKeyCVXDJZYFMAYOFE-UHFFFAOYSA-N
XLogP0.81
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid (CID 65442356) is 2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid is CCS(=O)(=O)CCCS(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid?
The InChIKey is CVXDJZYFMAYOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S2/c1-2-18(15,16)7-3-6-17(14)9-11(4-5-11)8-10(12)13/h2-9H2,1H3,(H,12,13).
What are the key properties of 2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid?
2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid has a molecular weight of 296.41 g/mol, XLogP of 0.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethylsulfonylpropylsulfinylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65442356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).