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

C12H20O4S — CID 18952987

IUPAC4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid
SMILESCCC(C)CCOC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C12H20O4S/c1-3-8(2)4-5-16-12(15)10-7-17-6-9(10)11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyKIPONVUNLVGVLS-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.03
Rot. Bonds6

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

4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid (PubChem CID 18952987) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid
PubChem CID18952987
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid
SMILESCCC(C)CCOC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C12H20O4S/c1-3-8(2)4-5-16-12(15)10-7-17-6-9(10)11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyKIPONVUNLVGVLS-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid?
The IUPAC name of 4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid (CID 18952987) is 4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid?
The canonical SMILES for 4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid is CCC(C)CCOC(=O)C1CSCC1C(=O)O.
What is the InChIKey of 4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid?
The InChIKey is KIPONVUNLVGVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-3-8(2)4-5-16-12(15)10-7-17-6-9(10)11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid?
4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid has a molecular weight of 260.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpentoxycarbonyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 18952987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).