4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole

C25H32OS2 — CID 143407061

IUPAC4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole
SMILESCCCCCCC(C)COCc1ccc(C2=C(c3ccccc3)SCS2)cc1
InChIInChI=1S/C25H32OS2/c1-3-4-5-7-10-20(2)17-26-18-21-13-15-23(16-14-21)25-24(27-19-28-25)22-11-8-6-9-12-22/h6,8-9,11-16,20H,3-5,7,10,17-19H2,1-2H3
InChIKeyIUZBCBZHXSVYGX-UHFFFAOYSA-N
MW412.66 g/mol
LogP8.07
Rot. Bonds11

About 4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole

4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole (PubChem CID 143407061) has the molecular formula C25H32OS2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole.

Molecular Properties

Compound Name4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole
PubChem CID143407061
Molecular FormulaC25H32OS2
Molecular Weight412.66 g/mol
Exact Mass412.19
IUPAC Name4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole
SMILESCCCCCCC(C)COCc1ccc(C2=C(c3ccccc3)SCS2)cc1
InChIInChI=1S/C25H32OS2/c1-3-4-5-7-10-20(2)17-26-18-21-13-15-23(16-14-21)25-24(27-19-28-25)22-11-8-6-9-12-22/h6,8-9,11-16,20H,3-5,7,10,17-19H2,1-2H3
InChIKeyIUZBCBZHXSVYGX-UHFFFAOYSA-N
XLogP8.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
2-benzyloctoxymethylbenzene
CID 134979791
[(2R)-4-bromo-2-methylbutoxy]methylbenzene
CID 174482888
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
benzyl 2,5-dimethyltetradecanoate
CID 177381525
1-iodo-4-(2-methylpentoxymethyl)benzene
CID 103284629
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
2,6-dimethyltetradecoxybenzene
CID 163303720
2,6-dimethyldodecoxybenzene
CID 163303723
1-[(6S)-6-methyldecoxy]-4-phenylbenzene
CID 54076059
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
1-decyl-4-[4-(4-phenylmethoxypentyl)phenyl]benzene
CID 139657430

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole?
The IUPAC name of 4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole (CID 143407061) is 4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole.
What is the SMILES notation for 4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole?
The canonical SMILES for 4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole is CCCCCCC(C)COCc1ccc(C2=C(c3ccccc3)SCS2)cc1.
What is the InChIKey of 4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole?
The InChIKey is IUZBCBZHXSVYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32OS2/c1-3-4-5-7-10-20(2)17-26-18-21-13-15-23(16-14-21)25-24(27-19-28-25)22-11-8-6-9-12-22/h6,8-9,11-16,20H,3-5,7,10,17-19H2,1-2H3.
What are the key properties of 4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole?
4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole has a molecular weight of 412.66 g/mol, XLogP of 8.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyloctoxymethyl)phenyl]-5-phenyl-1,3-dithiole is sourced from PubChem (CID 143407061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).