4-pentoxythiolane-3-carboxylic acid

C10H18O3S — CID 18952876

IUPAC4-pentoxythiolane-3-carboxylic acid
SMILESCCCCCOC1CSCC1C(=O)O
InChIInChI=1S/C10H18O3S/c1-2-3-4-5-13-9-7-14-6-8(9)10(11)12/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyJKILLINAHMFRQY-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.01
Rot. Bonds6

About 4-pentoxythiolane-3-carboxylic acid

4-pentoxythiolane-3-carboxylic acid (PubChem CID 18952876) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-pentoxythiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-pentoxythiolane-3-carboxylic acid
PubChem CID18952876
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name4-pentoxythiolane-3-carboxylic acid
SMILESCCCCCOC1CSCC1C(=O)O
InChIInChI=1S/C10H18O3S/c1-2-3-4-5-13-9-7-14-6-8(9)10(11)12/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyJKILLINAHMFRQY-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-hydroxy-3-methyl-tetrahydrothiophene-2-carboxylate
CID 379625
ethyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dithiolane-2-carboxylate
CID 12119702
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673942
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673943
Ethyl 2-fluoro-2-(3-hydroxythiolan-3-yl)acetate
CID 79366381
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 102533426
Ethyl 2-fluoro-2-(3-hydroxy-2-methylthiolan-3-yl)acetate
CID 108425272
methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 15680391
methyl (3S,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 101624925
Tert-butyl 4-hydroxythiolane-3-carboxylate
CID 11195069
3-Hydroxy-4-methoxycarbonyltetrahydrothiophene
CID 11457861
methyl (3R,4R)-4-hydroxythiolane-3-carboxylate
CID 13523909

Frequently Asked Questions

What is the IUPAC name of 4-pentoxythiolane-3-carboxylic acid?
The IUPAC name of 4-pentoxythiolane-3-carboxylic acid (CID 18952876) is 4-pentoxythiolane-3-carboxylic acid.
What is the SMILES notation for 4-pentoxythiolane-3-carboxylic acid?
The canonical SMILES for 4-pentoxythiolane-3-carboxylic acid is CCCCCOC1CSCC1C(=O)O.
What is the InChIKey of 4-pentoxythiolane-3-carboxylic acid?
The InChIKey is JKILLINAHMFRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-2-3-4-5-13-9-7-14-6-8(9)10(11)12/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 4-pentoxythiolane-3-carboxylic acid?
4-pentoxythiolane-3-carboxylic acid has a molecular weight of 218.32 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxythiolane-3-carboxylic acid is sourced from PubChem (CID 18952876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).