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

C10H16O4S — CID 43169802

IUPAC2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCC1COC2(CCCC2)O1
InChIInChI=1S/C10H16O4S/c11-9(12)7-15-6-8-5-13-10(14-8)3-1-2-4-10/h8H,1-7H2,(H,11,12)
InChIKeyBJNUGRUXEHMDOA-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.49
Rot. Bonds4

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

2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid (PubChem CID 43169802) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid
PubChem CID43169802
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCC1COC2(CCCC2)O1
InChIInChI=1S/C10H16O4S/c11-9(12)7-15-6-8-5-13-10(14-8)3-1-2-4-10/h8H,1-7H2,(H,11,12)
InChIKeyBJNUGRUXEHMDOA-UHFFFAOYSA-N
XLogP1.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate
CID 58780050
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
CID 43352451
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
CID 43352504
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)ethanol
CID 43502520
[(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
CID 51039895
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
CID 64915696
Methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoate
CID 66114442
Methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate
CID 66116192
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol
CID 66127429
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid
CID 66138265
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol
CID 79683315
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
CID 81228739

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid?
The IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid (CID 43169802) is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid?
The canonical SMILES for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid is O=C(O)CSCC1COC2(CCCC2)O1.
What is the InChIKey of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid?
The InChIKey is BJNUGRUXEHMDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c11-9(12)7-15-6-8-5-13-10(14-8)3-1-2-4-10/h8H,1-7H2,(H,11,12).
What are the key properties of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid?
2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid has a molecular weight of 232.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid is sourced from PubChem (CID 43169802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).