S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate

C42H50O2S3 — CID 2828997

IUPACS-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate
SMILESCC(C)(C)c1cc(C(=O)Sc2ccc(Sc3ccc(SC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H50O2S3/c1-39(2,3)29-21-27(22-30(25-29)40(4,5)6)37(43)46-35-17-13-33(14-18-35)45-34-15-19-36(20-16-34)47-38(44)28-23-31(41(7,8)9)26-32(24-28)42(10,11)12/h13-26H,1-12H3
InChIKeyDZBSDMAXLHVIMS-UHFFFAOYSA-N
MW683.06 g/mol
LogP12.89
Rot. Bonds6

About S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate

S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate (PubChem CID 2828997) has the molecular formula C42H50O2S3 and a molecular weight of 683.06 g/mol. Its IUPAC name is S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate.

Molecular Properties

Compound NameS-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate
PubChem CID2828997
Molecular FormulaC42H50O2S3
Molecular Weight683.06 g/mol
Exact Mass682.30
IUPAC NameS-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate
SMILESCC(C)(C)c1cc(C(=O)Sc2ccc(Sc3ccc(SC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H50O2S3/c1-39(2,3)29-21-27(22-30(25-29)40(4,5)6)37(43)46-35-17-13-33(14-18-35)45-34-15-19-36(20-16-34)47-38(44)28-23-31(41(7,8)9)26-32(24-28)42(10,11)12/h13-26H,1-12H3
InChIKeyDZBSDMAXLHVIMS-UHFFFAOYSA-N
XLogP12.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.06
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate?
The IUPAC name of S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate (CID 2828997) is S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate.
What is the SMILES notation for S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate?
The canonical SMILES for S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate is CC(C)(C)c1cc(C(=O)Sc2ccc(Sc3ccc(SC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate?
The InChIKey is DZBSDMAXLHVIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50O2S3/c1-39(2,3)29-21-27(22-30(25-29)40(4,5)6)37(43)46-35-17-13-33(14-18-35)45-34-15-19-36(20-16-34)47-38(44)28-23-31(41(7,8)9)26-32(24-28)42(10,11)12/h13-26H,1-12H3.
What are the key properties of S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate?
S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate has a molecular weight of 683.06 g/mol, XLogP of 12.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate is sourced from PubChem (CID 2828997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).