2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine

C17H18S6 — CID 143203353

IUPAC2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine
SMILESC1=Cc2cc3c(cc2C1)SC(SCC1CS1)C(SCC1CS1)S3
InChIInChI=1S/C17H18S6/c1-2-10-4-14-15(5-11(10)3-1)23-17(21-9-13-7-19-13)16(22-14)20-8-12-6-18-12/h1-2,4-5,12-13,16-17H,3,6-9H2
InChIKeyULZVGHACNVUDAJ-UHFFFAOYSA-N
MW414.73 g/mol
LogP5.80
Rot. Bonds6

About 2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine

2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine (PubChem CID 143203353) has the molecular formula C17H18S6 and a molecular weight of 414.73 g/mol. Its IUPAC name is 2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine.

Molecular Properties

Compound Name2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine
PubChem CID143203353
Molecular FormulaC17H18S6
Molecular Weight414.73 g/mol
Exact Mass413.97
IUPAC Name2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine
SMILESC1=Cc2cc3c(cc2C1)SC(SCC1CS1)C(SCC1CS1)S3
InChIInChI=1S/C17H18S6/c1-2-10-4-14-15(5-11(10)3-1)23-17(21-9-13-7-19-13)16(22-14)20-8-12-6-18-12/h1-2,4-5,12-13,16-17H,3,6-9H2
InChIKeyULZVGHACNVUDAJ-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.73
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine?
The IUPAC name of 2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine (CID 143203353) is 2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine.
What is the SMILES notation for 2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine?
The canonical SMILES for 2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine is C1=Cc2cc3c(cc2C1)SC(SCC1CS1)C(SCC1CS1)S3.
What is the InChIKey of 2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine?
The InChIKey is ULZVGHACNVUDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18S6/c1-2-10-4-14-15(5-11(10)3-1)23-17(21-9-13-7-19-13)16(22-14)20-8-12-6-18-12/h1-2,4-5,12-13,16-17H,3,6-9H2.
What are the key properties of 2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine?
2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine has a molecular weight of 414.73 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(thiiran-2-ylmethylsulfanyl)-3,8-dihydro-2H-cyclopenta[g][1,4]benzodithiine is sourced from PubChem (CID 143203353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).