benzenethiol;thiopyrano[3,2-b]chromene

C18H14OS2 — CID 162119969

IUPACbenzenethiol;thiopyrano[3,2-b]chromene
SMILESC1=CSC2=Cc3ccccc3OC2=C1.Sc1ccccc1
InChIInChI=1S/C12H8OS.C6H6S/c1-2-5-10-9(4-1)8-12-11(13-10)6-3-7-14-12;7-6-4-2-1-3-5-6/h1-8H;1-5,7H
InChIKeyZHGWEGPDXOTCKP-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.54
Rot. Bonds

About benzenethiol;thiopyrano[3,2-b]chromene

benzenethiol;thiopyrano[3,2-b]chromene (PubChem CID 162119969) has the molecular formula C18H14OS2 and a molecular weight of 310.44 g/mol. Its IUPAC name is benzenethiol;thiopyrano[3,2-b]chromene.

Molecular Properties

Compound Namebenzenethiol;thiopyrano[3,2-b]chromene
PubChem CID162119969
Molecular FormulaC18H14OS2
Molecular Weight310.44 g/mol
Exact Mass310.05
IUPAC Namebenzenethiol;thiopyrano[3,2-b]chromene
SMILESC1=CSC2=Cc3ccccc3OC2=C1.Sc1ccccc1
InChIInChI=1S/C12H8OS.C6H6S/c1-2-5-10-9(4-1)8-12-11(13-10)6-3-7-14-12;7-6-4-2-1-3-5-6/h1-8H;1-5,7H
InChIKeyZHGWEGPDXOTCKP-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenethiol;thiopyrano[3,2-b]chromene?
The IUPAC name of benzenethiol;thiopyrano[3,2-b]chromene (CID 162119969) is benzenethiol;thiopyrano[3,2-b]chromene.
What is the SMILES notation for benzenethiol;thiopyrano[3,2-b]chromene?
The canonical SMILES for benzenethiol;thiopyrano[3,2-b]chromene is C1=CSC2=Cc3ccccc3OC2=C1.Sc1ccccc1.
What is the InChIKey of benzenethiol;thiopyrano[3,2-b]chromene?
The InChIKey is ZHGWEGPDXOTCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8OS.C6H6S/c1-2-5-10-9(4-1)8-12-11(13-10)6-3-7-14-12;7-6-4-2-1-3-5-6/h1-8H;1-5,7H.
What are the key properties of benzenethiol;thiopyrano[3,2-b]chromene?
benzenethiol;thiopyrano[3,2-b]chromene has a molecular weight of 310.44 g/mol, XLogP of 5.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;thiopyrano[3,2-b]chromene is sourced from PubChem (CID 162119969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).