4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol

C22H28OS — CID 69416782

IUPAC4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol
SMILESCC1(C)CCC(C)(C)c2cc(C3(O)CCCc4sccc43)ccc21
InChIInChI=1S/C22H28OS/c1-20(2)11-12-21(3,4)18-14-15(7-8-16(18)20)22(23)10-5-6-19-17(22)9-13-24-19/h7-9,13-14,23H,5-6,10-12H2,1-4H3
InChIKeyKHUSPCLVOWQDCF-UHFFFAOYSA-N
MW340.53 g/mol
LogP5.67
Rot. Bonds1

About 4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol

4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol (PubChem CID 69416782) has the molecular formula C22H28OS and a molecular weight of 340.53 g/mol. Its IUPAC name is 4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol.

Molecular Properties

Compound Name4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol
PubChem CID69416782
Molecular FormulaC22H28OS
Molecular Weight340.53 g/mol
Exact Mass340.19
IUPAC Name4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol
SMILESCC1(C)CCC(C)(C)c2cc(C3(O)CCCc4sccc43)ccc21
InChIInChI=1S/C22H28OS/c1-20(2)11-12-21(3,4)18-14-15(7-8-16(18)20)22(23)10-5-6-19-17(22)9-13-24-19/h7-9,13-14,23H,5-6,10-12H2,1-4H3
InChIKeyKHUSPCLVOWQDCF-UHFFFAOYSA-N
XLogP5.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol?
The IUPAC name of 4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol (CID 69416782) is 4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol.
What is the SMILES notation for 4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol?
The canonical SMILES for 4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol is CC1(C)CCC(C)(C)c2cc(C3(O)CCCc4sccc43)ccc21.
What is the InChIKey of 4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol?
The InChIKey is KHUSPCLVOWQDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28OS/c1-20(2)11-12-21(3,4)18-14-15(7-8-16(18)20)22(23)10-5-6-19-17(22)9-13-24-19/h7-9,13-14,23H,5-6,10-12H2,1-4H3.
What are the key properties of 4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol?
4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol has a molecular weight of 340.53 g/mol, XLogP of 5.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydro-5H-1-benzothiophen-4-ol is sourced from PubChem (CID 69416782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).