(5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate

C16H22O4S — CID 21234298

IUPAC(5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCc1ccc(C(C)C)c(OC(=O)CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H22O4S/c1-11(2)14-5-4-12(3)8-15(14)20-16(17)9-13-6-7-21(18,19)10-13/h4-5,8,11,13H,6-7,9-10H2,1-3H3
InChIKeyKFOZJWZATQUIGJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.85
Rot. Bonds4

About (5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate

(5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 21234298) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID21234298
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCc1ccc(C(C)C)c(OC(=O)CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H22O4S/c1-11(2)14-5-4-12(3)8-15(14)20-16(17)9-13-6-7-21(18,19)10-13/h4-5,8,11,13H,6-7,9-10H2,1-3H3
InChIKeyKFOZJWZATQUIGJ-UHFFFAOYSA-N
XLogP2.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate (CID 21234298) is (5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate is Cc1ccc(C(C)C)c(OC(=O)CC2CCS(=O)(=O)C2)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is KFOZJWZATQUIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11(2)14-5-4-12(3)8-15(14)20-16(17)9-13-6-7-21(18,19)10-13/h4-5,8,11,13H,6-7,9-10H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate?
(5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 310.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 21234298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).