3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide

C36H46O2S2 — CID 102379223

IUPAC3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide
SMILESCCCCCCCCC1=C(C2=C(CCCCCCCC)C=C(c3ccccc3)S2=O)S(=O)C(c2ccccc2)=C1
InChIInChI=1S/C36H46O2S2/c1-3-5-7-9-11-15-25-31-27-33(29-21-17-13-18-22-29)39(37)35(31)36-32(26-16-12-10-8-6-4-2)28-34(40(36)38)30-23-19-14-20-24-30/h13-14,17-24,27-28H,3-12,15-16,25-26H2,1-2H3
InChIKeyFYNBJMUBNLGLSH-UHFFFAOYSA-N
MW574.90 g/mol
LogP10.60
Rot. Bonds17

About 3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide

3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide (PubChem CID 102379223) has the molecular formula C36H46O2S2 and a molecular weight of 574.90 g/mol. Its IUPAC name is 3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide.

Molecular Properties

Compound Name3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide
PubChem CID102379223
Molecular FormulaC36H46O2S2
Molecular Weight574.90 g/mol
Exact Mass574.29
IUPAC Name3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide
SMILESCCCCCCCCC1=C(C2=C(CCCCCCCC)C=C(c3ccccc3)S2=O)S(=O)C(c2ccccc2)=C1
InChIInChI=1S/C36H46O2S2/c1-3-5-7-9-11-15-25-31-27-33(29-21-17-13-18-22-29)39(37)35(31)36-32(26-16-12-10-8-6-4-2)28-34(40(36)38)30-23-19-14-20-24-30/h13-14,17-24,27-28H,3-12,15-16,25-26H2,1-2H3
InChIKeyFYNBJMUBNLGLSH-UHFFFAOYSA-N
XLogP10.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.90
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;hexadecane
CID 173308514
2-octylazulene
CID 101406191
1-pentadecyl-4-phenylbenzene
CID 57166115
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octacosylbenzene
CID 14228596
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
4-octyl-5-phenyl-1,2-dihydropyrazol-3-one
CID 10516343
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-hexyl-3-methyl-4-pentyl-2-phenylbenzene
CID 173075970
hexylbenzene;hydrogen peroxide
CID 90001206

Frequently Asked Questions

What is the IUPAC name of 3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide?
The IUPAC name of 3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide (CID 102379223) is 3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide.
What is the SMILES notation for 3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide?
The canonical SMILES for 3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide is CCCCCCCCC1=C(C2=C(CCCCCCCC)C=C(c3ccccc3)S2=O)S(=O)C(c2ccccc2)=C1.
What is the InChIKey of 3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide?
The InChIKey is FYNBJMUBNLGLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O2S2/c1-3-5-7-9-11-15-25-31-27-33(29-21-17-13-18-22-29)39(37)35(31)36-32(26-16-12-10-8-6-4-2)28-34(40(36)38)30-23-19-14-20-24-30/h13-14,17-24,27-28H,3-12,15-16,25-26H2,1-2H3.
What are the key properties of 3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide?
3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide has a molecular weight of 574.90 g/mol, XLogP of 10.60, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-2-(3-octyl-1-oxo-5-phenylthiophen-2-yl)-5-phenylthiophene 1-oxide is sourced from PubChem (CID 102379223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).