(4-hydroxythiolan-3-yl) heptanoate

C11H20O3S — CID 18952919

IUPAC(4-hydroxythiolan-3-yl) heptanoate
SMILESCCCCCCC(=O)OC1CSCC1O
InChIInChI=1S/C11H20O3S/c1-2-3-4-5-6-11(13)14-10-8-15-7-9(10)12/h9-10,12H,2-8H2,1H3
InChIKeyRFWKDTWWZZSFRT-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.98
Rot. Bonds6

About (4-hydroxythiolan-3-yl) heptanoate

(4-hydroxythiolan-3-yl) heptanoate (PubChem CID 18952919) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is (4-hydroxythiolan-3-yl) heptanoate.

Molecular Properties

Compound Name(4-hydroxythiolan-3-yl) heptanoate
PubChem CID18952919
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name(4-hydroxythiolan-3-yl) heptanoate
SMILESCCCCCCC(=O)OC1CSCC1O
InChIInChI=1S/C11H20O3S/c1-2-3-4-5-6-11(13)14-10-8-15-7-9(10)12/h9-10,12H,2-8H2,1H3
InChIKeyRFWKDTWWZZSFRT-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4-hydroxythiolan-3-yl) heptanoate?
The IUPAC name of (4-hydroxythiolan-3-yl) heptanoate (CID 18952919) is (4-hydroxythiolan-3-yl) heptanoate.
What is the SMILES notation for (4-hydroxythiolan-3-yl) heptanoate?
The canonical SMILES for (4-hydroxythiolan-3-yl) heptanoate is CCCCCCC(=O)OC1CSCC1O.
What is the InChIKey of (4-hydroxythiolan-3-yl) heptanoate?
The InChIKey is RFWKDTWWZZSFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-2-3-4-5-6-11(13)14-10-8-15-7-9(10)12/h9-10,12H,2-8H2,1H3.
What are the key properties of (4-hydroxythiolan-3-yl) heptanoate?
(4-hydroxythiolan-3-yl) heptanoate has a molecular weight of 232.34 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxythiolan-3-yl) heptanoate is sourced from PubChem (CID 18952919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).