4-(3-methylpentoxy)thiolane-3-carboxylic acid

C11H20O3S — CID 18953030

IUPAC4-(3-methylpentoxy)thiolane-3-carboxylic acid
SMILESCCC(C)CCOC1CSCC1C(=O)O
InChIInChI=1S/C11H20O3S/c1-3-8(2)4-5-14-10-7-15-6-9(10)11(12)13/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyQPLSZVOEDKBCMH-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.26
Rot. Bonds6

About 4-(3-methylpentoxy)thiolane-3-carboxylic acid

4-(3-methylpentoxy)thiolane-3-carboxylic acid (PubChem CID 18953030) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 4-(3-methylpentoxy)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylpentoxy)thiolane-3-carboxylic acid
PubChem CID18953030
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name4-(3-methylpentoxy)thiolane-3-carboxylic acid
SMILESCCC(C)CCOC1CSCC1C(=O)O
InChIInChI=1S/C11H20O3S/c1-3-8(2)4-5-14-10-7-15-6-9(10)11(12)13/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyQPLSZVOEDKBCMH-UHFFFAOYSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpentoxy)thiolane-3-carboxylic acid?
The IUPAC name of 4-(3-methylpentoxy)thiolane-3-carboxylic acid (CID 18953030) is 4-(3-methylpentoxy)thiolane-3-carboxylic acid.
What is the SMILES notation for 4-(3-methylpentoxy)thiolane-3-carboxylic acid?
The canonical SMILES for 4-(3-methylpentoxy)thiolane-3-carboxylic acid is CCC(C)CCOC1CSCC1C(=O)O.
What is the InChIKey of 4-(3-methylpentoxy)thiolane-3-carboxylic acid?
The InChIKey is QPLSZVOEDKBCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-3-8(2)4-5-14-10-7-15-6-9(10)11(12)13/h8-10H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 4-(3-methylpentoxy)thiolane-3-carboxylic acid?
4-(3-methylpentoxy)thiolane-3-carboxylic acid has a molecular weight of 232.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpentoxy)thiolane-3-carboxylic acid is sourced from PubChem (CID 18953030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).