anthra[1,2-b]thiirene-1a,9b-diol

C14H10O2S — CID 175056377

IUPACanthra[1,2-b]thiirene-1a,9b-diol
SMILESOC12C=Cc3cc4ccccc4cc3C1(O)S2
InChIInChI=1S/C14H10O2S/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13,16)17-13/h1-8,15-16H
InChIKeyQWWMETFQTBKEFU-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.45
Rot. Bonds

About anthra[1,2-b]thiirene-1a,9b-diol

anthra[1,2-b]thiirene-1a,9b-diol (PubChem CID 175056377) has the molecular formula C14H10O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is anthra[1,2-b]thiirene-1a,9b-diol.

Molecular Properties

Compound Nameanthra[1,2-b]thiirene-1a,9b-diol
PubChem CID175056377
Molecular FormulaC14H10O2S
Molecular Weight242.30 g/mol
Exact Mass242.04
IUPAC Nameanthra[1,2-b]thiirene-1a,9b-diol
SMILESOC12C=Cc3cc4ccccc4cc3C1(O)S2
InChIInChI=1S/C14H10O2S/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13,16)17-13/h1-8,15-16H
InChIKeyQWWMETFQTBKEFU-UHFFFAOYSA-N
XLogP2.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 anthra[1,2-b]thiirene-1a,9b-diol?
The IUPAC name of anthra[1,2-b]thiirene-1a,9b-diol (CID 175056377) is anthra[1,2-b]thiirene-1a,9b-diol.
What is the SMILES notation for anthra[1,2-b]thiirene-1a,9b-diol?
The canonical SMILES for anthra[1,2-b]thiirene-1a,9b-diol is OC12C=Cc3cc4ccccc4cc3C1(O)S2.
What is the InChIKey of anthra[1,2-b]thiirene-1a,9b-diol?
The InChIKey is QWWMETFQTBKEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2S/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13,16)17-13/h1-8,15-16H.
What are the key properties of anthra[1,2-b]thiirene-1a,9b-diol?
anthra[1,2-b]thiirene-1a,9b-diol has a molecular weight of 242.30 g/mol, XLogP of 2.45, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anthra[1,2-b]thiirene-1a,9b-diol is sourced from PubChem (CID 175056377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).