2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid

C12H20O4S — CID 65441372

IUPAC2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CC2CCCCO2)CC1
InChIInChI=1S/C12H20O4S/c13-11(14)7-12(4-5-12)9-17(15)8-10-3-1-2-6-16-10/h10H,1-9H2,(H,13,14)
InChIKeyKUQJZXNYSKJJTG-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.56
Rot. Bonds6

About 2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid

2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid (PubChem CID 65441372) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid
PubChem CID65441372
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CC2CCCCO2)CC1
InChIInChI=1S/C12H20O4S/c13-11(14)7-12(4-5-12)9-17(15)8-10-3-1-2-6-16-10/h10H,1-9H2,(H,13,14)
InChIKeyKUQJZXNYSKJJTG-UHFFFAOYSA-N
XLogP1.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid (CID 65441372) is 2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)CC2CCCCO2)CC1.
What is the InChIKey of 2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid?
The InChIKey is KUQJZXNYSKJJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c13-11(14)7-12(4-5-12)9-17(15)8-10-3-1-2-6-16-10/h10H,1-9H2,(H,13,14).
What are the key properties of 2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid?
2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid has a molecular weight of 260.35 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65441372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).