1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol

C21H18OS2 — CID 102255130

IUPAC1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol
SMILESCCC(=C=C=C(c1cccs1)C(O)c1ccccc1)c1cccs1
InChIInChI=1S/C21H18OS2/c1-2-16(19-10-6-14-23-19)12-13-18(20-11-7-15-24-20)21(22)17-8-4-3-5-9-17/h3-11,14-15,21-22H,2H2,1H3/b18-16+
InChIKeyZCZLOKWVBQMCIP-FBMGVBCBSA-N
MW350.51 g/mol
LogP6.17
Rot. Bonds5

About 1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol

1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol (PubChem CID 102255130) has the molecular formula C21H18OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol.

Molecular Properties

Compound Name1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol
PubChem CID102255130
Molecular FormulaC21H18OS2
Molecular Weight350.51 g/mol
Exact Mass350.08
IUPAC Name1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol
SMILESCCC(=C=C=C(c1cccs1)C(O)c1ccccc1)c1cccs1
InChIInChI=1S/C21H18OS2/c1-2-16(19-10-6-14-23-19)12-13-18(20-11-7-15-24-20)21(22)17-8-4-3-5-9-17/h3-11,14-15,21-22H,2H2,1H3/b18-16+
InChIKeyZCZLOKWVBQMCIP-FBMGVBCBSA-N
XLogP6.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol?
The IUPAC name of 1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol (CID 102255130) is 1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol.
What is the SMILES notation for 1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol?
The canonical SMILES for 1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol is CCC(=C=C=C(c1cccs1)C(O)c1ccccc1)c1cccs1.
What is the InChIKey of 1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol?
The InChIKey is ZCZLOKWVBQMCIP-FBMGVBCBSA-N. The full InChI is InChI=1S/C21H18OS2/c1-2-16(19-10-6-14-23-19)12-13-18(20-11-7-15-24-20)21(22)17-8-4-3-5-9-17/h3-11,14-15,21-22H,2H2,1H3/b18-16+.
What are the key properties of 1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol?
1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol has a molecular weight of 350.51 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2,5-dithiophen-2-ylhepta-2,3,4-trien-1-ol is sourced from PubChem (CID 102255130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).