bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone

C13H10OS2 — CID 19822594

IUPACbis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone
SMILESO=C(C1=CCC(=S)C=C1)C1=CCC(=S)C=C1
InChIInChI=1S/C13H10OS2/c14-13(9-1-5-11(15)6-2-9)10-3-7-12(16)8-4-10/h1-5,7H,6,8H2
InChIKeyWQHXUSNZMKVPNV-UHFFFAOYSA-N
MW246.36 g/mol
LogP3.07
Rot. Bonds2

About bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone

bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone (PubChem CID 19822594) has the molecular formula C13H10OS2 and a molecular weight of 246.36 g/mol. Its IUPAC name is bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone.

Molecular Properties

Compound Namebis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone
PubChem CID19822594
Molecular FormulaC13H10OS2
Molecular Weight246.36 g/mol
Exact Mass246.02
IUPAC Namebis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone
SMILESO=C(C1=CCC(=S)C=C1)C1=CCC(=S)C=C1
InChIInChI=1S/C13H10OS2/c14-13(9-1-5-11(15)6-2-9)10-3-7-12(16)8-4-10/h1-5,7H,6,8H2
InChIKeyWQHXUSNZMKVPNV-UHFFFAOYSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone?
The IUPAC name of bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone (CID 19822594) is bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone.
What is the SMILES notation for bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone?
The canonical SMILES for bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone is O=C(C1=CCC(=S)C=C1)C1=CCC(=S)C=C1.
What is the InChIKey of bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone?
The InChIKey is WQHXUSNZMKVPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10OS2/c14-13(9-1-5-11(15)6-2-9)10-3-7-12(16)8-4-10/h1-5,7H,6,8H2.
What are the key properties of bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone?
bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone has a molecular weight of 246.36 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone is sourced from PubChem (CID 19822594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).