2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid

C11H18O4S — CID 65441893

IUPAC2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCOC(=O)C(C)SCC1(CC(=O)O)CC1
InChIInChI=1S/C11H18O4S/c1-3-15-10(14)8(2)16-7-11(4-5-11)6-9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyUBTXIDFDGZNHER-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.93
Rot. Bonds7

About 2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65441893) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65441893
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCOC(=O)C(C)SCC1(CC(=O)O)CC1
InChIInChI=1S/C11H18O4S/c1-3-15-10(14)8(2)16-7-11(4-5-11)6-9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyUBTXIDFDGZNHER-UHFFFAOYSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid (CID 65441893) is 2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid is CCOC(=O)C(C)SCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is UBTXIDFDGZNHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-3-15-10(14)8(2)16-7-11(4-5-11)6-9(12)13/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 246.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-ethoxy-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).