(1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione

C18H12O2S4 — CID 101164695

IUPAC(1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione
SMILESO=C1C(=C2SC=CS2)C(=O)[C@H]2[C@@H]1[C@@H](c1cccs1)[C@H]2c1cccs1
InChIInChI=1S/C18H12O2S4/c19-16-13-11(9-3-1-5-21-9)12(10-4-2-6-22-10)14(13)17(20)15(16)18-23-7-8-24-18/h1-8,11-14H/t11-,12+,13-,14+
InChIKeyQWPIRANRUMJHSH-KPWCQOOUSA-N
MW388.56 g/mol
LogP5.24
Rot. Bonds2

About (1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione

(1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione (PubChem CID 101164695) has the molecular formula C18H12O2S4 and a molecular weight of 388.56 g/mol. Its IUPAC name is (1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione.

Molecular Properties

Compound Name(1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione
PubChem CID101164695
Molecular FormulaC18H12O2S4
Molecular Weight388.56 g/mol
Exact Mass387.97
IUPAC Name(1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione
SMILESO=C1C(=C2SC=CS2)C(=O)[C@H]2[C@@H]1[C@@H](c1cccs1)[C@H]2c1cccs1
InChIInChI=1S/C18H12O2S4/c19-16-13-11(9-3-1-5-21-9)12(10-4-2-6-22-10)14(13)17(20)15(16)18-23-7-8-24-18/h1-8,11-14H/t11-,12+,13-,14+
InChIKeyQWPIRANRUMJHSH-KPWCQOOUSA-N
XLogP5.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione?
The IUPAC name of (1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione (CID 101164695) is (1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione.
What is the SMILES notation for (1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione?
The canonical SMILES for (1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione is O=C1C(=C2SC=CS2)C(=O)[C@H]2[C@@H]1[C@@H](c1cccs1)[C@H]2c1cccs1.
What is the InChIKey of (1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione?
The InChIKey is QWPIRANRUMJHSH-KPWCQOOUSA-N. The full InChI is InChI=1S/C18H12O2S4/c19-16-13-11(9-3-1-5-21-9)12(10-4-2-6-22-10)14(13)17(20)15(16)18-23-7-8-24-18/h1-8,11-14H/t11-,12+,13-,14+.
What are the key properties of (1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione?
(1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione has a molecular weight of 388.56 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7R)-3-(1,3-dithiol-2-ylidene)-6,7-dithiophen-2-ylbicyclo[3.2.0]heptane-2,4-dione is sourced from PubChem (CID 101164695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).