4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione

C22H32OS3 — CID 139658098

IUPAC4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione
SMILESCCCCCCCCCCCCc1c(-c2ccc(OC)cc2)ssc1=S
InChIInChI=1S/C22H32OS3/c1-3-4-5-6-7-8-9-10-11-12-13-20-21(25-26-22(20)24)18-14-16-19(23-2)17-15-18/h14-17H,3-13H2,1-2H3
InChIKeyVMDBDCLNRYZZQT-UHFFFAOYSA-N
MW408.70 g/mol
LogP8.68
Rot. Bonds13

About 4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione

4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione (PubChem CID 139658098) has the molecular formula C22H32OS3 and a molecular weight of 408.70 g/mol. Its IUPAC name is 4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione.

Molecular Properties

Compound Name4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione
PubChem CID139658098
Molecular FormulaC22H32OS3
Molecular Weight408.70 g/mol
Exact Mass408.16
IUPAC Name4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione
SMILESCCCCCCCCCCCCc1c(-c2ccc(OC)cc2)ssc1=S
InChIInChI=1S/C22H32OS3/c1-3-4-5-6-7-8-9-10-11-12-13-20-21(25-26-22(20)24)18-14-16-19(23-2)17-15-18/h14-17H,3-13H2,1-2H3
InChIKeyVMDBDCLNRYZZQT-UHFFFAOYSA-N
XLogP8.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione
CID 139657923
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol
CID 174287506
4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
CID 22353927
4-(4-methoxyphenyl)-2-methyl-5-tetradecyl-1H-imidazole
CID 59109639
2-chloro-3-hexyl-5-(4-methoxyphenyl)thiophene
CID 102205396
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-decyl-2,4-dimethoxybenzene
CID 524862
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
2,4-dimethoxy-1-tetradecylbenzene
CID 54383579
5,6-bis(4-methoxyphenyl)tetrathiine
CID 102027357

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione?
The IUPAC name of 4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione (CID 139658098) is 4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione.
What is the SMILES notation for 4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione?
The canonical SMILES for 4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione is CCCCCCCCCCCCc1c(-c2ccc(OC)cc2)ssc1=S.
What is the InChIKey of 4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione?
The InChIKey is VMDBDCLNRYZZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32OS3/c1-3-4-5-6-7-8-9-10-11-12-13-20-21(25-26-22(20)24)18-14-16-19(23-2)17-15-18/h14-17H,3-13H2,1-2H3.
What are the key properties of 4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione?
4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione has a molecular weight of 408.70 g/mol, XLogP of 8.68, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione is sourced from PubChem (CID 139658098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).