2-sulfanylcyclohexa-2,5-dien-1-one

C6H6OS — CID 86251595

IUPAC2-sulfanylcyclohexa-2,5-dien-1-one
SMILESO=C1C=CCC=C1S
InChIInChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1,3-4,8H,2H2
InChIKeyJOGXZQGIPBCQKU-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.33
Rot. Bonds

About 2-sulfanylcyclohexa-2,5-dien-1-one

2-sulfanylcyclohexa-2,5-dien-1-one (PubChem CID 86251595) has the molecular formula C6H6OS and a molecular weight of 126.18 g/mol. Its IUPAC name is 2-sulfanylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-sulfanylcyclohexa-2,5-dien-1-one
PubChem CID86251595
Molecular FormulaC6H6OS
Molecular Weight126.18 g/mol
Exact Mass126.01
IUPAC Name2-sulfanylcyclohexa-2,5-dien-1-one
SMILESO=C1C=CCC=C1S
InChIInChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1,3-4,8H,2H2
InChIKeyJOGXZQGIPBCQKU-UHFFFAOYSA-N
XLogP1.33
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7H-benzo[7]annulene-1,4-dione;ethane
CID 144756448
cyclohexa-2,5-dien-1-one;ethane
CID 90976592
CID 173141588
CID 173141588
5-methyl-8H-benzo[7]annulene
CID 142246381
ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene
CID 145320369
2-cyclopenta-1,4-dien-1-ylpropane-2-thiol
CID 174414235
3,6-dihydro-2H-azulen-1-one
CID 130027336
2H-phenanthridin-6-one
CID 172777064
4H-azepine-2,7-dicarboxylic acid
CID 142986724
6H-quinolin-2-one;hydrobromide
CID 131715686
2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one
CID 87433552
8H-cyclohepta[b]naphthalene-5,11-dione
CID 142997660

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-sulfanylcyclohexa-2,5-dien-1-one (CID 86251595) is 2-sulfanylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-sulfanylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-sulfanylcyclohexa-2,5-dien-1-one is O=C1C=CCC=C1S.
What is the InChIKey of 2-sulfanylcyclohexa-2,5-dien-1-one?
The InChIKey is JOGXZQGIPBCQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1,3-4,8H,2H2.
What are the key properties of 2-sulfanylcyclohexa-2,5-dien-1-one?
2-sulfanylcyclohexa-2,5-dien-1-one has a molecular weight of 126.18 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 86251595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).