4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol

C30H52OS — CID 18433187

IUPAC4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol
SMILESCCCCCCCC1(CCCCCCC)Cc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)S1
InChIInChI=1S/C30H52OS/c1-9-11-13-15-17-19-30(20-18-16-14-12-10-2)22-23-25(32-30)21-24(28(3,4)5)27(31)26(23)29(6,7)8/h21,31H,9-20,22H2,1-8H3
InChIKeyDPIYHGWDMOIUOO-UHFFFAOYSA-N
MW460.81 g/mol
LogP10.10
Rot. Bonds12

About 4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol

4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol (PubChem CID 18433187) has the molecular formula C30H52OS and a molecular weight of 460.81 g/mol. Its IUPAC name is 4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol.

Molecular Properties

Compound Name4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol
PubChem CID18433187
Molecular FormulaC30H52OS
Molecular Weight460.81 g/mol
Exact Mass460.37
IUPAC Name4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol
SMILESCCCCCCCC1(CCCCCCC)Cc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)S1
InChIInChI=1S/C30H52OS/c1-9-11-13-15-17-19-30(20-18-16-14-12-10-2)22-23-25(32-30)21-24(28(3,4)5)27(31)26(23)29(6,7)8/h21,31H,9-20,22H2,1-8H3
InChIKeyDPIYHGWDMOIUOO-UHFFFAOYSA-N
XLogP10.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.81
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol?
The IUPAC name of 4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol (CID 18433187) is 4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol.
What is the SMILES notation for 4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol?
The canonical SMILES for 4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol is CCCCCCCC1(CCCCCCC)Cc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)S1.
What is the InChIKey of 4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol?
The InChIKey is DPIYHGWDMOIUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52OS/c1-9-11-13-15-17-19-30(20-18-16-14-12-10-2)22-23-25(32-30)21-24(28(3,4)5)27(31)26(23)29(6,7)8/h21,31H,9-20,22H2,1-8H3.
What are the key properties of 4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol?
4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol has a molecular weight of 460.81 g/mol, XLogP of 10.10, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol is sourced from PubChem (CID 18433187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).