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

C28H46O2S — CID 18433192

IUPAC(4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate
SMILESCCCCCC1(CCCCC)Cc2c(cc(C(C)(C)C)c(OC(C)=O)c2C(C)(C)C)S1
InChIInChI=1S/C28H46O2S/c1-10-12-14-16-28(17-15-13-11-2)19-21-23(31-28)18-22(26(4,5)6)25(30-20(3)29)24(21)27(7,8)9/h18H,10-17,19H2,1-9H3
InChIKeyNSSXSQACWHFCOL-UHFFFAOYSA-N
MW446.74 g/mol
LogP8.75
Rot. Bonds9

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

(4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate (PubChem CID 18433192) has the molecular formula C28H46O2S and a molecular weight of 446.74 g/mol. Its IUPAC name is (4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate.

Molecular Properties

Compound Name(4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate
PubChem CID18433192
Molecular FormulaC28H46O2S
Molecular Weight446.74 g/mol
Exact Mass446.32
IUPAC Name(4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate
SMILESCCCCCC1(CCCCC)Cc2c(cc(C(C)(C)C)c(OC(C)=O)c2C(C)(C)C)S1
InChIInChI=1S/C28H46O2S/c1-10-12-14-16-28(17-15-13-11-2)19-21-23(31-28)18-22(26(4,5)6)25(30-20(3)29)24(21)27(7,8)9/h18H,10-17,19H2,1-9H3
InChIKeyNSSXSQACWHFCOL-UHFFFAOYSA-N
XLogP8.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.74
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate?
The IUPAC name of (4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate (CID 18433192) is (4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate.
What is the SMILES notation for (4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate?
The canonical SMILES for (4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate is CCCCCC1(CCCCC)Cc2c(cc(C(C)(C)C)c(OC(C)=O)c2C(C)(C)C)S1.
What is the InChIKey of (4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate?
The InChIKey is NSSXSQACWHFCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O2S/c1-10-12-14-16-28(17-15-13-11-2)19-21-23(31-28)18-22(26(4,5)6)25(30-20(3)29)24(21)27(7,8)9/h18H,10-17,19H2,1-9H3.
What are the key properties of (4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate?
(4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate has a molecular weight of 446.74 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-ditert-butyl-2,2-dipentyl-3H-1-benzothiophen-5-yl) acetate is sourced from PubChem (CID 18433192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).