2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one

C33H16OS8 — CID 14005527

IUPAC2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one
SMILESO=C1C(=C2Sc3ccccc3S2)C(=C2Sc3ccccc3S2)C(=C2Sc3ccccc3S2)C1=C1Sc2ccccc2S1
InChIInChI=1S/C33H16OS8/c34-29-27(32-39-21-13-5-6-14-22(21)40-32)25(30-35-17-9-1-2-10-18(17)36-30)26(31-37-19-11-3-4-12-20(19)38-31)28(29)33-41-23-15-7-8-16-24(23)42-33/h1-16H
InChIKeyJJSYBFZOLGHKFC-UHFFFAOYSA-N
MW685.03 g/mol
LogP12.01
Rot. Bonds

About 2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one

2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one (PubChem CID 14005527) has the molecular formula C33H16OS8 and a molecular weight of 685.03 g/mol. Its IUPAC name is 2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one.

Molecular Properties

Compound Name2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one
PubChem CID14005527
Molecular FormulaC33H16OS8
Molecular Weight685.03 g/mol
Exact Mass683.90
IUPAC Name2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one
SMILESO=C1C(=C2Sc3ccccc3S2)C(=C2Sc3ccccc3S2)C(=C2Sc3ccccc3S2)C1=C1Sc2ccccc2S1
InChIInChI=1S/C33H16OS8/c34-29-27(32-39-21-13-5-6-14-22(21)40-32)25(30-35-17-9-1-2-10-18(17)36-30)26(31-37-19-11-3-4-12-20(19)38-31)28(29)33-41-23-15-7-8-16-24(23)42-33/h1-16H
InChIKeyJJSYBFZOLGHKFC-UHFFFAOYSA-N
XLogP12.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.03
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one?
The IUPAC name of 2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one (CID 14005527) is 2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one.
What is the SMILES notation for 2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one?
The canonical SMILES for 2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one is O=C1C(=C2Sc3ccccc3S2)C(=C2Sc3ccccc3S2)C(=C2Sc3ccccc3S2)C1=C1Sc2ccccc2S1.
What is the InChIKey of 2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one?
The InChIKey is JJSYBFZOLGHKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16OS8/c34-29-27(32-39-21-13-5-6-14-22(21)40-32)25(30-35-17-9-1-2-10-18(17)36-30)26(31-37-19-11-3-4-12-20(19)38-31)28(29)33-41-23-15-7-8-16-24(23)42-33/h1-16H.
What are the key properties of 2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one?
2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one has a molecular weight of 685.03 g/mol, XLogP of 12.01, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentan-1-one is sourced from PubChem (CID 14005527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).