3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate

C18H24O5S — CID 19847897

IUPAC3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate
SMILESCC(=O)OCCCC1Oc2cc(C(C)(C)C)c(OC(C)=O)cc2S1
InChIInChI=1S/C18H24O5S/c1-11(19)21-8-6-7-17-23-15-9-13(18(3,4)5)14(22-12(2)20)10-16(15)24-17/h9-10,17H,6-8H2,1-5H3
InChIKeyQZJNQOSEHZNMJB-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.06
Rot. Bonds5

About 3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate

3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate (PubChem CID 19847897) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is 3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate.

Molecular Properties

Compound Name3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate
PubChem CID19847897
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate
SMILESCC(=O)OCCCC1Oc2cc(C(C)(C)C)c(OC(C)=O)cc2S1
InChIInChI=1S/C18H24O5S/c1-11(19)21-8-6-7-17-23-15-9-13(18(3,4)5)14(22-12(2)20)10-16(15)24-17/h9-10,17H,6-8H2,1-5H3
InChIKeyQZJNQOSEHZNMJB-UHFFFAOYSA-N
XLogP4.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate?
The IUPAC name of 3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate (CID 19847897) is 3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate.
What is the SMILES notation for 3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate?
The canonical SMILES for 3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate is CC(=O)OCCCC1Oc2cc(C(C)(C)C)c(OC(C)=O)cc2S1.
What is the InChIKey of 3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate?
The InChIKey is QZJNQOSEHZNMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-11(19)21-8-6-7-17-23-15-9-13(18(3,4)5)14(22-12(2)20)10-16(15)24-17/h9-10,17H,6-8H2,1-5H3.
What are the key properties of 3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate?
3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate has a molecular weight of 352.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate is sourced from PubChem (CID 19847897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).