3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine

C28H36OS2 — CID 139802879

IUPAC3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine
SMILESCCCCCCCOc1ccc(C2=CC=C(c3ccc(CCCCC)cc3)SS2)cc1
InChIInChI=1S/C28H36OS2/c1-3-5-7-8-10-22-29-26-18-16-25(17-19-26)28-21-20-27(30-31-28)24-14-12-23(13-15-24)11-9-6-4-2/h12-21H,3-11,22H2,1-2H3
InChIKeyUOEVFJQNDSCJHS-UHFFFAOYSA-N
MW452.73 g/mol
LogP9.55
Rot. Bonds13

About 3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine

3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine (PubChem CID 139802879) has the molecular formula C28H36OS2 and a molecular weight of 452.73 g/mol. Its IUPAC name is 3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine.

Molecular Properties

Compound Name3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine
PubChem CID139802879
Molecular FormulaC28H36OS2
Molecular Weight452.73 g/mol
Exact Mass452.22
IUPAC Name3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine
SMILESCCCCCCCOc1ccc(C2=CC=C(c3ccc(CCCCC)cc3)SS2)cc1
InChIInChI=1S/C28H36OS2/c1-3-5-7-8-10-22-29-26-18-16-25(17-19-26)28-21-20-27(30-31-28)24-14-12-23(13-15-24)11-9-6-4-2/h12-21H,3-11,22H2,1-2H3
InChIKeyUOEVFJQNDSCJHS-UHFFFAOYSA-N
XLogP9.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.73
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine with MolForge

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

Launch Full Analysis

Related Compounds

1-hexoxy-4-pentylbenzene
CID 54277450
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-nonoxy-4-propylbenzene
CID 118632119
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
7-(4-hexylphenoxy)heptanoic acid
CID 54502336

Frequently Asked Questions

What is the IUPAC name of 3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine?
The IUPAC name of 3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine (CID 139802879) is 3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine.
What is the SMILES notation for 3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine?
The canonical SMILES for 3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine is CCCCCCCOc1ccc(C2=CC=C(c3ccc(CCCCC)cc3)SS2)cc1.
What is the InChIKey of 3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine?
The InChIKey is UOEVFJQNDSCJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36OS2/c1-3-5-7-8-10-22-29-26-18-16-25(17-19-26)28-21-20-27(30-31-28)24-14-12-23(13-15-24)11-9-6-4-2/h12-21H,3-11,22H2,1-2H3.
What are the key properties of 3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine?
3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine has a molecular weight of 452.73 g/mol, XLogP of 9.55, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-heptoxyphenyl)-6-(4-pentylphenyl)dithiine is sourced from PubChem (CID 139802879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).