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

C21H30OS3 — CID 139657923

IUPAC4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione
SMILESCCCCCCCCCCCCc1c(-c2ccc(O)cc2)ssc1=S
InChIInChI=1S/C21H30OS3/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(24-25-21(19)23)17-13-15-18(22)16-14-17/h13-16,22H,2-12H2,1H3
InChIKeyXBXIDVBCKLRMCM-UHFFFAOYSA-N
MW394.67 g/mol
LogP8.38
Rot. Bonds12

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

4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione (PubChem CID 139657923) has the molecular formula C21H30OS3 and a molecular weight of 394.67 g/mol. Its IUPAC name is 4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione.

Molecular Properties

Compound Name4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione
PubChem CID139657923
Molecular FormulaC21H30OS3
Molecular Weight394.67 g/mol
Exact Mass394.15
IUPAC Name4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione
SMILESCCCCCCCCCCCCc1c(-c2ccc(O)cc2)ssc1=S
InChIInChI=1S/C21H30OS3/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(24-25-21(19)23)17-13-15-18(22)16-14-17/h13-16,22H,2-12H2,1H3
InChIKeyXBXIDVBCKLRMCM-UHFFFAOYSA-N
XLogP8.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 58.38
H-Bond Donors ≤ 51
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-methoxyphenyl)dithiole-3-thione
CID 139658098
5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione
CID 139658274
4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657879
1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
CID 139657936
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol
CID 11756300
4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol
CID 139631881
2,3-dihexylbenzene-1,4-diol
CID 69329716

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione?
The IUPAC name of 4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione (CID 139657923) is 4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione.
What is the SMILES notation for 4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione?
The canonical SMILES for 4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione is CCCCCCCCCCCCc1c(-c2ccc(O)cc2)ssc1=S.
What is the InChIKey of 4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione?
The InChIKey is XBXIDVBCKLRMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30OS3/c1-2-3-4-5-6-7-8-9-10-11-12-19-20(24-25-21(19)23)17-13-15-18(22)16-14-17/h13-16,22H,2-12H2,1H3.
What are the key properties of 4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione?
4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione has a molecular weight of 394.67 g/mol, XLogP of 8.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione is sourced from PubChem (CID 139657923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).