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

C10H8OS3 — CID 2194

IUPAC5-(4-methoxyphenyl)dithiole-3-thione
SMILESCOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3
InChIKeyKYLIZBIRMBGUOP-UHFFFAOYSA-N
MW240.37 g/mol
LogP4.21
Rot. Bonds2

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

5-(4-methoxyphenyl)dithiole-3-thione (PubChem CID 2194) has the molecular formula C10H8OS3 and a molecular weight of 240.37 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)dithiole-3-thione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)dithiole-3-thione
PubChem CID2194
Molecular FormulaC10H8OS3
Molecular Weight240.37 g/mol
Exact Mass239.97
IUPAC Name5-(4-methoxyphenyl)dithiole-3-thione
SMILESCOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3
InChIKeyKYLIZBIRMBGUOP-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-5-sulfinyldithiole
CID 15066987
5-[4-hydroxy-3-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139658251
tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate
CID 172537438
2,5-bis[4-(4-methoxyphenyl)phenyl]thiophene
CID 16751334
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-methyl-2-phenoxypropanoate
CID 25142447
2,5-bis[5-[4-(4-methoxyphenyl)phenyl]thiophen-2-yl]thiophene
CID 132513911
5,6-bis(4-methoxyphenyl)tetrathiine
CID 102027357
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-acetyloxy-1λ3-iodacyclohexa-1,3,5-triene-3-carboxylate
CID 143612232
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decanoic acid
CID 175847082
5-(4-methoxyphenyl)thieno[3,2-b]thiophene
CID 135070727
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)dithiole-3-thione?
The IUPAC name of 5-(4-methoxyphenyl)dithiole-3-thione (CID 2194) is 5-(4-methoxyphenyl)dithiole-3-thione.
What is the SMILES notation for 5-(4-methoxyphenyl)dithiole-3-thione?
The canonical SMILES for 5-(4-methoxyphenyl)dithiole-3-thione is COc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)dithiole-3-thione?
The InChIKey is KYLIZBIRMBGUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3.
What are the key properties of 5-(4-methoxyphenyl)dithiole-3-thione?
5-(4-methoxyphenyl)dithiole-3-thione has a molecular weight of 240.37 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)dithiole-3-thione is sourced from PubChem (CID 2194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).