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

C12H20O4S — CID 65442688

IUPAC2-[1-[(1-ethoxy-1-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCOC(=O)C(CC)SCC1(CC(=O)O)CC1
InChIInChI=1S/C12H20O4S/c1-3-9(11(15)16-4-2)17-8-12(5-6-12)7-10(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyALPSAYIPVIGOOQ-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.32
Rot. Bonds8

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

2-[1-[(1-ethoxy-1-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442688) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-[1-[(1-ethoxy-1-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-ethoxy-1-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442688
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name2-[1-[(1-ethoxy-1-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCOC(=O)C(CC)SCC1(CC(=O)O)CC1
InChIInChI=1S/C12H20O4S/c1-3-9(11(15)16-4-2)17-8-12(5-6-12)7-10(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyALPSAYIPVIGOOQ-UHFFFAOYSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.32
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-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(1-ethoxy-1-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid (CID 65442688) is 2-[1-[(1-ethoxy-1-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(1-ethoxy-1-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(1-ethoxy-1-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid is CCOC(=O)C(CC)SCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(1-ethoxy-1-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is ALPSAYIPVIGOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-3-9(11(15)16-4-2)17-8-12(5-6-12)7-10(13)14/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[1-[(1-ethoxy-1-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(1-ethoxy-1-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 260.35 g/mol, XLogP of 2.32, 8 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-oxobutan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).