(2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate

C22H32O4S — CID 150109439

IUPAC(2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)C(C)C(C)(OC(C)=O)S2
InChIInChI=1S/C22H32O4S/c1-12-17-16(27-22(12,10)26-14(3)24)11-15(20(4,5)6)19(25-13(2)23)18(17)21(7,8)9/h11-12H,1-10H3
InChIKeyDWXYWAXIWOACHA-UHFFFAOYSA-N
MW392.56 g/mol
LogP5.70
Rot. Bonds2

About (2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate

(2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate (PubChem CID 150109439) has the molecular formula C22H32O4S and a molecular weight of 392.56 g/mol. Its IUPAC name is (2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate
PubChem CID150109439
Molecular FormulaC22H32O4S
Molecular Weight392.56 g/mol
Exact Mass392.20
IUPAC Name(2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)C(C)C(C)(OC(C)=O)S2
InChIInChI=1S/C22H32O4S/c1-12-17-16(27-22(12,10)26-14(3)24)11-15(20(4,5)6)19(25-13(2)23)18(17)21(7,8)9/h11-12H,1-10H3
InChIKeyDWXYWAXIWOACHA-UHFFFAOYSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Thio-alpha-tocopherol
CID 131683
4-(4-Acetoxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-6-methylphenyl] acetate
CID 91743809
1-Acetoxy-2,3,5-trimethyl-4-acetylthiobenzene
CID 129842015
(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate
CID 18433155
(4,6-Ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate
CID 18433169
(4,6-Ditert-butyl-1-benzothiophen-5-yl) acetate
CID 18433178
[4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate
CID 18433184
(4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate
CID 18433192
(4,6-ditert-butyl-2,2-dimethyl-3H-1-benzothiophen-5-yl) acetate;N-methylmethanamine
CID 18433193
(4,6-Ditert-butyl-1,1-dioxo-1-benzothiophen-5-yl) acetate
CID 23288031
[2,5-Ditert-butyl-4-(tripropylsilylmethylsulfanyl)phenyl] acetate
CID 53676747
[2,5-Ditert-butyl-4-[tris(2-methylpropyl)silylmethylsulfanyl]phenyl] acetate
CID 53831412

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate?
The IUPAC name of (2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate (CID 150109439) is (2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate.
What is the SMILES notation for (2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate?
The canonical SMILES for (2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate is CC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)C(C)C(C)(OC(C)=O)S2.
What is the InChIKey of (2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate?
The InChIKey is DWXYWAXIWOACHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4S/c1-12-17-16(27-22(12,10)26-14(3)24)11-15(20(4,5)6)19(25-13(2)23)18(17)21(7,8)9/h11-12H,1-10H3.
What are the key properties of (2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate?
(2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate has a molecular weight of 392.56 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate is sourced from PubChem (CID 150109439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).