3-butoxythiolane-2-carboxylic acid

C9H16O3S — CID 18952899

IUPAC3-butoxythiolane-2-carboxylic acid
SMILESCCCCOC1CCSC1C(=O)O
InChIInChI=1S/C9H16O3S/c1-2-3-5-12-7-4-6-13-8(7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyZNCRXHPNNVTJEP-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.76
Rot. Bonds5

About 3-butoxythiolane-2-carboxylic acid

3-butoxythiolane-2-carboxylic acid (PubChem CID 18952899) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-butoxythiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxythiolane-2-carboxylic acid
PubChem CID18952899
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-butoxythiolane-2-carboxylic acid
SMILESCCCCOC1CCSC1C(=O)O
InChIInChI=1S/C9H16O3S/c1-2-3-5-12-7-4-6-13-8(7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyZNCRXHPNNVTJEP-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of 3-butoxythiolane-2-carboxylic acid?
The IUPAC name of 3-butoxythiolane-2-carboxylic acid (CID 18952899) is 3-butoxythiolane-2-carboxylic acid.
What is the SMILES notation for 3-butoxythiolane-2-carboxylic acid?
The canonical SMILES for 3-butoxythiolane-2-carboxylic acid is CCCCOC1CCSC1C(=O)O.
What is the InChIKey of 3-butoxythiolane-2-carboxylic acid?
The InChIKey is ZNCRXHPNNVTJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-3-5-12-7-4-6-13-8(7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 3-butoxythiolane-2-carboxylic acid?
3-butoxythiolane-2-carboxylic acid has a molecular weight of 204.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxythiolane-2-carboxylic acid is sourced from PubChem (CID 18952899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).