11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol

C30H32O2S4 — CID 158923678

IUPAC11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol
SMILESCC.O=S1c2ccccc2CCc2ccccc2S1=O.Sc1ccccc1CCc1ccccc1S
InChIInChI=1S/C14H12O2S2.C14H14S2.C2H6/c15-17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)18(17)16;15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16;1-2/h1-8H,9-10H2;1-8,15-16H,9-10H2;1-2H3
InChIKeyJIDVOGZIRSTMRK-UHFFFAOYSA-N
MW552.85 g/mol
LogP7.69
Rot. Bonds3

About 11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol

11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol (PubChem CID 158923678) has the molecular formula C30H32O2S4 and a molecular weight of 552.85 g/mol. Its IUPAC name is 11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol.

Molecular Properties

Compound Name11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol
PubChem CID158923678
Molecular FormulaC30H32O2S4
Molecular Weight552.85 g/mol
Exact Mass552.13
IUPAC Name11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol
SMILESCC.O=S1c2ccccc2CCc2ccccc2S1=O.Sc1ccccc1CCc1ccccc1S
InChIInChI=1S/C14H12O2S2.C14H14S2.C2H6/c15-17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)18(17)16;15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16;1-2/h1-8H,9-10H2;1-8,15-16H,9-10H2;1-2H3
InChIKeyJIDVOGZIRSTMRK-UHFFFAOYSA-N
XLogP7.69
TPSA34.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.85
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol?
The IUPAC name of 11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol (CID 158923678) is 11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol.
What is the SMILES notation for 11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol?
The canonical SMILES for 11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol is CC.O=S1c2ccccc2CCc2ccccc2S1=O.Sc1ccccc1CCc1ccccc1S.
What is the InChIKey of 11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol?
The InChIKey is JIDVOGZIRSTMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S2.C14H14S2.C2H6/c15-17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)18(17)16;15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16;1-2/h1-8H,9-10H2;1-8,15-16H,9-10H2;1-2H3.
What are the key properties of 11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol?
11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol has a molecular weight of 552.85 g/mol, XLogP of 7.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol is sourced from PubChem (CID 158923678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).