2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid

C12H20O3S — CID 79901460

IUPAC2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid
SMILESCC(C)(C(=O)O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C12H20O3S/c1-11(2,10(13)14)9-3-5-15-12(7-9)4-6-16-8-12/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyWCFHIYHAVMVCGS-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.40
Rot. Bonds2

About 2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid

2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid (PubChem CID 79901460) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid
PubChem CID79901460
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid
SMILESCC(C)(C(=O)O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C12H20O3S/c1-11(2,10(13)14)9-3-5-15-12(7-9)4-6-16-8-12/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyWCFHIYHAVMVCGS-UHFFFAOYSA-N
XLogP2.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid (CID 79901460) is 2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid is CC(C)(C(=O)O)C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid?
The InChIKey is WCFHIYHAVMVCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-11(2,10(13)14)9-3-5-15-12(7-9)4-6-16-8-12/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid?
2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid has a molecular weight of 244.36 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid is sourced from PubChem (CID 79901460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).