(2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid

C12H20O4S — CID 104875819

IUPAC(2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid
SMILESC[C@H](OC1CCOC2(CCSCC2)C1)C(=O)O
InChIInChI=1S/C12H20O4S/c1-9(11(13)14)16-10-2-5-15-12(8-10)3-6-17-7-4-12/h9-10H,2-8H2,1H3,(H,13,14)/t9-,10?/m0/s1
InChIKeyWSOVKEQZBNFDGC-RGURZIINSA-N
MW260.35 g/mol
LogP1.92
Rot. Bonds3

About (2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid

(2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid (PubChem CID 104875819) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is (2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid
PubChem CID104875819
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name(2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid
SMILESC[C@H](OC1CCOC2(CCSCC2)C1)C(=O)O
InChIInChI=1S/C12H20O4S/c1-9(11(13)14)16-10-2-5-15-12(8-10)3-6-17-7-4-12/h9-10H,2-8H2,1H3,(H,13,14)/t9-,10?/m0/s1
InChIKeyWSOVKEQZBNFDGC-RGURZIINSA-N
XLogP1.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)propanoic acid
CID 104875352
2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79912513
2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 103455117
(2S)-2-(oxetan-3-yloxy)propanoic acid
CID 103338261
methyl 2-hydroxy-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetate
CID 79913062
3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)azetidine
CID 83065900
4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 79913472
2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)ethanamine
CID 79893870
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238
(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid
CID 79906197
1-[3-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]ethanol
CID 79899060
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116571732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid?
The IUPAC name of (2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid (CID 104875819) is (2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid.
What is the SMILES notation for (2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid?
The canonical SMILES for (2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid is C[C@H](OC1CCOC2(CCSCC2)C1)C(=O)O.
What is the InChIKey of (2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid?
The InChIKey is WSOVKEQZBNFDGC-RGURZIINSA-N. The full InChI is InChI=1S/C12H20O4S/c1-9(11(13)14)16-10-2-5-15-12(8-10)3-6-17-7-4-12/h9-10H,2-8H2,1H3,(H,13,14)/t9-,10?/m0/s1.
What are the key properties of (2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid?
(2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid has a molecular weight of 260.35 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid is sourced from PubChem (CID 104875819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).