decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate

C27H32O4S — CID 56997585

IUPACdecyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
SMILESCCCCCCCCCCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C27H32O4S/c1-2-3-4-5-6-7-8-15-20-30-27(29)31-24-23(28)25(21-16-11-9-12-17-21)32-26(24)22-18-13-10-14-19-22/h9-14,16-19,28H,2-8,15,20H2,1H3
InChIKeyOJZMJQUUBDHFTB-UHFFFAOYSA-N
MW452.62 g/mol
LogP8.44
Rot. Bonds12

About decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate

decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate (PubChem CID 56997585) has the molecular formula C27H32O4S and a molecular weight of 452.62 g/mol. Its IUPAC name is decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate.

Molecular Properties

Compound Namedecyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
PubChem CID56997585
Molecular FormulaC27H32O4S
Molecular Weight452.62 g/mol
Exact Mass452.20
IUPAC Namedecyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate
SMILESCCCCCCCCCCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O
InChIInChI=1S/C27H32O4S/c1-2-3-4-5-6-7-8-15-20-30-27(29)31-24-23(28)25(21-16-11-9-12-17-21)32-26(24)22-18-13-10-14-19-22/h9-14,16-19,28H,2-8,15,20H2,1H3
InChIKeyOJZMJQUUBDHFTB-UHFFFAOYSA-N
XLogP8.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The IUPAC name of decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate (CID 56997585) is decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate.
What is the SMILES notation for decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The canonical SMILES for decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate is CCCCCCCCCCOC(=O)Oc1c(-c2ccccc2)sc(-c2ccccc2)c1O.
What is the InChIKey of decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
The InChIKey is OJZMJQUUBDHFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4S/c1-2-3-4-5-6-7-8-15-20-30-27(29)31-24-23(28)25(21-16-11-9-12-17-21)32-26(24)22-18-13-10-14-19-22/h9-14,16-19,28H,2-8,15,20H2,1H3.
What are the key properties of decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate?
decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate has a molecular weight of 452.62 g/mol, XLogP of 8.44, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (4-hydroxy-2,5-diphenylthiophen-3-yl) carbonate is sourced from PubChem (CID 56997585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).