1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone

C9H12O2S — CID 143106673

IUPAC1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone
SMILESCOC1=CCCC=C1C(=O)CS
InChIInChI=1S/C9H12O2S/c1-11-9-5-3-2-4-7(9)8(10)6-12/h4-5,12H,2-3,6H2,1H3
InChIKeyWQWGAGCCHHZFKG-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.74
Rot. Bonds3

About 1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone

1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone (PubChem CID 143106673) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone
PubChem CID143106673
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone
SMILESCOC1=CCCC=C1C(=O)CS
InChIInChI=1S/C9H12O2S/c1-11-9-5-3-2-4-7(9)8(10)6-12/h4-5,12H,2-3,6H2,1H3
InChIKeyWQWGAGCCHHZFKG-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.74
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 1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone?
The IUPAC name of 1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone (CID 143106673) is 1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone.
What is the SMILES notation for 1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone?
The canonical SMILES for 1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone is COC1=CCCC=C1C(=O)CS.
What is the InChIKey of 1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone?
The InChIKey is WQWGAGCCHHZFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-11-9-5-3-2-4-7(9)8(10)6-12/h4-5,12H,2-3,6H2,1H3.
What are the key properties of 1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone?
1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone has a molecular weight of 184.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxycyclohexa-1,5-dien-1-yl)-2-sulfanylethanone is sourced from PubChem (CID 143106673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).