5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid

C14H18O5S2 — CID 79908483

IUPAC5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)C2CCOC3(CCSCC3)C2)o1
InChIInChI=1S/C14H18O5S2/c15-13(16)11-1-2-12(19-11)21(17)10-3-6-18-14(9-10)4-7-20-8-5-14/h1-2,10H,3-9H2,(H,15,16)
InChIKeyIGQITNOETLLNEO-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.53
Rot. Bonds3

About 5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid

5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid (PubChem CID 79908483) has the molecular formula C14H18O5S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid
PubChem CID79908483
Molecular FormulaC14H18O5S2
Molecular Weight330.43 g/mol
Exact Mass330.06
IUPAC Name5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)C2CCOC3(CCSCC3)C2)o1
InChIInChI=1S/C14H18O5S2/c15-13(16)11-1-2-12(19-11)21(17)10-3-6-18-14(9-10)4-7-20-8-5-14/h1-2,10H,3-9H2,(H,15,16)
InChIKeyIGQITNOETLLNEO-UHFFFAOYSA-N
XLogP2.53
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid
CID 79911642
3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81184824
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 79912178
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 81180805
3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 82834479
2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)pyridin-3-amine
CID 79911392
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 79894303
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone
CID 79912888
1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)propan-2-amine
CID 81190009
(2-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79920949
(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433
(2,6-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788319

Frequently Asked Questions

What is the IUPAC name of 5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid?
The IUPAC name of 5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid (CID 79908483) is 5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid is O=C(O)c1ccc(S(=O)C2CCOC3(CCSCC3)C2)o1.
What is the InChIKey of 5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid?
The InChIKey is IGQITNOETLLNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S2/c15-13(16)11-1-2-12(19-11)21(17)10-3-6-18-14(9-10)4-7-20-8-5-14/h1-2,10H,3-9H2,(H,15,16).
What are the key properties of 5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid?
5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid is sourced from PubChem (CID 79908483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).