4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid

C13H16O3S3 — CID 79904240

IUPAC4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SC2CCOC3(CCSC3)C2)cs1
InChIInChI=1S/C13H16O3S3/c14-12(15)11-5-10(7-18-11)19-9-1-3-16-13(6-9)2-4-17-8-13/h5,7,9H,1-4,6,8H2,(H,14,15)
InChIKeyDNSIFONZMQVBQS-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.59
Rot. Bonds3

About 4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid

4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid (PubChem CID 79904240) has the molecular formula C13H16O3S3 and a molecular weight of 316.47 g/mol. Its IUPAC name is 4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid
PubChem CID79904240
Molecular FormulaC13H16O3S3
Molecular Weight316.47 g/mol
Exact Mass316.03
IUPAC Name4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SC2CCOC3(CCSC3)C2)cs1
InChIInChI=1S/C13H16O3S3/c14-12(15)11-5-10(7-18-11)19-9-1-3-16-13(6-9)2-4-17-8-13/h5,7,9H,1-4,6,8H2,(H,14,15)
InChIKeyDNSIFONZMQVBQS-UHFFFAOYSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone
CID 79923079
4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
CID 115381939
1-[3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanol
CID 79922560
4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
CID 79904708
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-1-ol
CID 79899699
2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
CID 79905978
2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906440
2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)ethanamine
CID 79905629
[3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine
CID 79922948
2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
CID 79905395
4-(5-oxaspiro[3.5]nonan-8-yloxy)thiophene-2-carboxylic acid
CID 79904640
2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
CID 79906053

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid (CID 79904240) is 4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid is O=C(O)c1cc(SC2CCOC3(CCSC3)C2)cs1.
What is the InChIKey of 4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid?
The InChIKey is DNSIFONZMQVBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S3/c14-12(15)11-5-10(7-18-11)19-9-1-3-16-13(6-9)2-4-17-8-13/h5,7,9H,1-4,6,8H2,(H,14,15).
What are the key properties of 4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid?
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid has a molecular weight of 316.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 79904240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).