3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol

C13H12S4 — CID 102274523

IUPAC3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol
SMILESSc1cccc(Cc2cccc(S)c2S)c1S
InChIInChI=1S/C13H12S4/c14-10-5-1-3-8(12(10)16)7-9-4-2-6-11(15)13(9)17/h1-6,14-17H,7H2
InChIKeyNKXLSBYIYPAYDL-UHFFFAOYSA-N
MW296.51 g/mol
LogP4.43
Rot. Bonds2

About 3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol

3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol (PubChem CID 102274523) has the molecular formula C13H12S4 and a molecular weight of 296.51 g/mol. Its IUPAC name is 3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol.

Molecular Properties

Compound Name3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol
PubChem CID102274523
Molecular FormulaC13H12S4
Molecular Weight296.51 g/mol
Exact Mass295.98
IUPAC Name3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol
SMILESSc1cccc(Cc2cccc(S)c2S)c1S
InChIInChI=1S/C13H12S4/c14-10-5-1-3-8(12(10)16)7-9-4-2-6-11(15)13(9)17/h1-6,14-17H,7H2
InChIKeyNKXLSBYIYPAYDL-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.51
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Bis(2-methylphenyl) disulfide
CID 77652
1,5-Naphthalenedithiol
CID 21397
4,4'-Thiobiphenyl
CID 81399
4-Phenylbenzene-1-thiol
CID 2760414
2-Phenylthiophenol
CID 2760413
Bis-(m-tolyl)disulfide
CID 10999352
2,8-Dimethyldibenzo(c,g)(1,2,5,6)tetrathiocine
CID 328849
4,4'-Dimercaptostilbene
CID 19977316
Disulfide, bis(o-ethylphenyl)
CID 6452015
Naphthalene-1,8-dithiol
CID 5248108
4,4'-(Ethane-1,2-diyl)di(benzene-1-thiol)
CID 21908841
2-Benzylbenzenethiol
CID 5255687

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol?
The IUPAC name of 3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol (CID 102274523) is 3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol.
What is the SMILES notation for 3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol?
The canonical SMILES for 3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol is Sc1cccc(Cc2cccc(S)c2S)c1S.
What is the InChIKey of 3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol?
The InChIKey is NKXLSBYIYPAYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S4/c14-10-5-1-3-8(12(10)16)7-9-4-2-6-11(15)13(9)17/h1-6,14-17H,7H2.
What are the key properties of 3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol?
3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol has a molecular weight of 296.51 g/mol, XLogP of 4.43, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol is sourced from PubChem (CID 102274523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).