6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione

C33H40N2O4S — CID 54003628

IUPAC6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(CCc3ccc(N)cc3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C33H40N2O4S/c1-21-17-29(27(32(2,3)4)18-24(21)20-36)40-30-28(37)19-33(39-31(30)38,15-13-22-5-9-25(34)10-6-22)16-14-23-7-11-26(35)12-8-23/h5-12,17-18,30,36H,13-16,19-20,34-35H2,1-4H3
InChIKeyKNIJZUYTWJLSDZ-UHFFFAOYSA-N
MW560.76 g/mol
LogP5.93
Rot. Bonds9

About 6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione

6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione (PubChem CID 54003628) has the molecular formula C33H40N2O4S and a molecular weight of 560.76 g/mol. Its IUPAC name is 6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione.

Molecular Properties

Compound Name6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione
PubChem CID54003628
Molecular FormulaC33H40N2O4S
Molecular Weight560.76 g/mol
Exact Mass560.27
IUPAC Name6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(CCc3ccc(N)cc3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C33H40N2O4S/c1-21-17-29(27(32(2,3)4)18-24(21)20-36)40-30-28(37)19-33(39-31(30)38,15-13-22-5-9-25(34)10-6-22)16-14-23-7-11-26(35)12-8-23/h5-12,17-18,30,36H,13-16,19-20,34-35H2,1-4H3
InChIKeyKNIJZUYTWJLSDZ-UHFFFAOYSA-N
XLogP5.93
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.76
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione?
The IUPAC name of 6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione (CID 54003628) is 6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione.
What is the SMILES notation for 6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione?
The canonical SMILES for 6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(CCc3ccc(N)cc3)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione?
The InChIKey is KNIJZUYTWJLSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O4S/c1-21-17-29(27(32(2,3)4)18-24(21)20-36)40-30-28(37)19-33(39-31(30)38,15-13-22-5-9-25(34)10-6-22)16-14-23-7-11-26(35)12-8-23/h5-12,17-18,30,36H,13-16,19-20,34-35H2,1-4H3.
What are the key properties of 6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione?
6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione has a molecular weight of 560.76 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyloxane-2,4-dione is sourced from PubChem (CID 54003628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).