2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione

C14H10Cl2O2S — CID 56634681

IUPAC2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione
SMILESO=C1c2ccccc2C(=O)C2C3SC3C(Cl)C(Cl)C12
InChIInChI=1S/C14H10Cl2O2S/c15-9-7-8(13-14(19-13)10(9)16)12(18)6-4-2-1-3-5(6)11(7)17/h1-4,7-10,13-14H
InChIKeyRFZWKMYRLIVHRV-UHFFFAOYSA-N
MW313.21 g/mol
LogP3.01
Rot. Bonds

About 2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione

2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione (PubChem CID 56634681) has the molecular formula C14H10Cl2O2S and a molecular weight of 313.21 g/mol. Its IUPAC name is 2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione.

Molecular Properties

Compound Name2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione
PubChem CID56634681
Molecular FormulaC14H10Cl2O2S
Molecular Weight313.21 g/mol
Exact Mass311.98
IUPAC Name2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione
SMILESO=C1c2ccccc2C(=O)C2C3SC3C(Cl)C(Cl)C12
InChIInChI=1S/C14H10Cl2O2S/c15-9-7-8(13-14(19-13)10(9)16)12(18)6-4-2-1-3-5(6)11(7)17/h1-4,7-10,13-14H
InChIKeyRFZWKMYRLIVHRV-UHFFFAOYSA-N
XLogP3.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione?
The IUPAC name of 2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione (CID 56634681) is 2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione.
What is the SMILES notation for 2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione?
The canonical SMILES for 2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione is O=C1c2ccccc2C(=O)C2C3SC3C(Cl)C(Cl)C12.
What is the InChIKey of 2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione?
The InChIKey is RFZWKMYRLIVHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O2S/c15-9-7-8(13-14(19-13)10(9)16)12(18)6-4-2-1-3-5(6)11(7)17/h1-4,7-10,13-14H.
What are the key properties of 2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione?
2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione has a molecular weight of 313.21 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-1a,2,3,3a,9a,9b-hexahydroanthra[1,2-b]thiirene-4,9-dione is sourced from PubChem (CID 56634681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).