cyclohexane-1,3-dione;methanethioic S-acid

C7H10O3S — CID 159444776

IUPACcyclohexane-1,3-dione;methanethioic S-acid
SMILESO=C1CCCC(=O)C1.O=CS
InChIInChI=1S/C6H8O2.CH2OS/c7-5-2-1-3-6(8)4-5;2-1-3/h1-4H2;1H,(H,2,3)
InChIKeyLSPXTOOYGWJBNU-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.81
Rot. Bonds

About cyclohexane-1,3-dione;methanethioic S-acid

cyclohexane-1,3-dione;methanethioic S-acid (PubChem CID 159444776) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is cyclohexane-1,3-dione;methanethioic S-acid.

Molecular Properties

Compound Namecyclohexane-1,3-dione;methanethioic S-acid
PubChem CID159444776
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Namecyclohexane-1,3-dione;methanethioic S-acid
SMILESO=C1CCCC(=O)C1.O=CS
InChIInChI=1S/C6H8O2.CH2OS/c7-5-2-1-3-6(8)4-5;2-1-3/h1-4H2;1H,(H,2,3)
InChIKeyLSPXTOOYGWJBNU-UHFFFAOYSA-N
XLogP0.81
TPSA51.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cycloheptane-1,3-dione
CID 4072367
3-sulfanylidenecyclohexan-1-one
CID 91398842
7-oxocyclooctene-1-carbaldehyde
CID 173284056
1,2,3,4,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-5-one
CID 20565982
3-propan-2-ylidenecyclohexan-1-one
CID 130029806
CID 162230812
CID 162230812
cyclotricosanone
CID 54375596
cyclododecanone
CID 141308130
3-sulfanylidenecyclononan-1-one
CID 150913596
cyclohexane-1,3-dione;N,N-dioctyloctan-1-amine
CID 175027248
cyclohexane;cyclohexanone;sulfane
CID 175236228
azane;cyclononanone
CID 172719607

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,3-dione;methanethioic S-acid?
The IUPAC name of cyclohexane-1,3-dione;methanethioic S-acid (CID 159444776) is cyclohexane-1,3-dione;methanethioic S-acid.
What is the SMILES notation for cyclohexane-1,3-dione;methanethioic S-acid?
The canonical SMILES for cyclohexane-1,3-dione;methanethioic S-acid is O=C1CCCC(=O)C1.O=CS.
What is the InChIKey of cyclohexane-1,3-dione;methanethioic S-acid?
The InChIKey is LSPXTOOYGWJBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.CH2OS/c7-5-2-1-3-6(8)4-5;2-1-3/h1-4H2;1H,(H,2,3).
What are the key properties of cyclohexane-1,3-dione;methanethioic S-acid?
cyclohexane-1,3-dione;methanethioic S-acid has a molecular weight of 174.22 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,3-dione;methanethioic S-acid is sourced from PubChem (CID 159444776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).