[4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate

C39H58Br2O4S2 — CID 91142516

IUPAC[4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate
SMILESCC(C)(C)c1cc(C(C)(C)c2cc(C(C)(C)C)c(OC(=O)CCCBr)c(C(C)(C)C)c2S)c(S)c(C(C)(C)C)c1OC(=O)CCCBr
InChIInChI=1S/C39H58Br2O4S2/c1-35(2,3)23-21-25(33(46)29(37(7,8)9)31(23)44-27(42)17-15-19-40)39(13,14)26-22-24(36(4,5)6)32(45-28(43)18-16-20-41)30(34(26)47)38(10,11)12/h21-22,46-47H,15-20H2,1-14H3
InChIKeyHWZPUIATIQRWOW-UHFFFAOYSA-N
MW814.83 g/mol
LogP11.94
Rot. Bonds10

About [4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate

[4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate (PubChem CID 91142516) has the molecular formula C39H58Br2O4S2 and a molecular weight of 814.83 g/mol. Its IUPAC name is [4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate.

Molecular Properties

Compound Name[4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate
PubChem CID91142516
Molecular FormulaC39H58Br2O4S2
Molecular Weight814.83 g/mol
Exact Mass812.21
IUPAC Name[4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate
SMILESCC(C)(C)c1cc(C(C)(C)c2cc(C(C)(C)C)c(OC(=O)CCCBr)c(C(C)(C)C)c2S)c(S)c(C(C)(C)C)c1OC(=O)CCCBr
InChIInChI=1S/C39H58Br2O4S2/c1-35(2,3)23-21-25(33(46)29(37(7,8)9)31(23)44-27(42)17-15-19-40)39(13,14)26-22-24(36(4,5)6)32(45-28(43)18-16-20-41)30(34(26)47)38(10,11)12/h21-22,46-47H,15-20H2,1-14H3
InChIKeyHWZPUIATIQRWOW-UHFFFAOYSA-N
XLogP11.94
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.83
LogP ≤ 511.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate?
The IUPAC name of [4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate (CID 91142516) is [4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate.
What is the SMILES notation for [4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate?
The canonical SMILES for [4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate is CC(C)(C)c1cc(C(C)(C)c2cc(C(C)(C)C)c(OC(=O)CCCBr)c(C(C)(C)C)c2S)c(S)c(C(C)(C)C)c1OC(=O)CCCBr.
What is the InChIKey of [4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate?
The InChIKey is HWZPUIATIQRWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58Br2O4S2/c1-35(2,3)23-21-25(33(46)29(37(7,8)9)31(23)44-27(42)17-15-19-40)39(13,14)26-22-24(36(4,5)6)32(45-28(43)18-16-20-41)30(34(26)47)38(10,11)12/h21-22,46-47H,15-20H2,1-14H3.
What are the key properties of [4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate?
[4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate has a molecular weight of 814.83 g/mol, XLogP of 11.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-bromobutanoyloxy)-3,5-ditert-butyl-2-sulfanylphenyl]propan-2-yl]-2,6-ditert-butyl-3-sulfanylphenyl] 4-bromobutanoate is sourced from PubChem (CID 91142516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).