2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid

C14H22O4S — CID 65443092

IUPAC2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC2COC3(CCCC3)O2)CC1
InChIInChI=1S/C14H22O4S/c15-12(16)7-13(5-6-13)10-19-9-11-8-17-14(18-11)3-1-2-4-14/h11H,1-10H2,(H,15,16)
InChIKeyWRCCRKRNBUJJIX-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.66
Rot. Bonds6

About 2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid

2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 65443092) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is 2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID65443092
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Name2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC2COC3(CCCC3)O2)CC1
InChIInChI=1S/C14H22O4S/c15-12(16)7-13(5-6-13)10-19-9-11-8-17-14(18-11)3-1-2-4-14/h11H,1-10H2,(H,15,16)
InChIKeyWRCCRKRNBUJJIX-UHFFFAOYSA-N
XLogP2.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid (CID 65443092) is 2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CSCC2COC3(CCCC3)O2)CC1.
What is the InChIKey of 2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is WRCCRKRNBUJJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S/c15-12(16)7-13(5-6-13)10-19-9-11-8-17-14(18-11)3-1-2-4-14/h11H,1-10H2,(H,15,16).
What are the key properties of 2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 286.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65443092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).