4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione

C10H14O2S — CID 123798173

IUPAC4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione
SMILESCOCOCC1=CCCC(=S)C=C1
InChIInChI=1S/C10H14O2S/c1-11-8-12-7-9-3-2-4-10(13)6-5-9/h3,5-6H,2,4,7-8H2,1H3
InChIKeyOYMZDXPFHYIYRH-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.25
Rot. Bonds4

About 4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione

4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione (PubChem CID 123798173) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione.

Molecular Properties

Compound Name4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione
PubChem CID123798173
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione
SMILESCOCOCC1=CCCC(=S)C=C1
InChIInChI=1S/C10H14O2S/c1-11-8-12-7-9-3-2-4-10(13)6-5-9/h3,5-6H,2,4,7-8H2,1H3
InChIKeyOYMZDXPFHYIYRH-UHFFFAOYSA-N
XLogP2.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione?
The IUPAC name of 4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione (CID 123798173) is 4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione.
What is the SMILES notation for 4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione?
The canonical SMILES for 4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione is COCOCC1=CCCC(=S)C=C1.
What is the InChIKey of 4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione?
The InChIKey is OYMZDXPFHYIYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-11-8-12-7-9-3-2-4-10(13)6-5-9/h3,5-6H,2,4,7-8H2,1H3.
What are the key properties of 4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione?
4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione has a molecular weight of 198.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethoxymethyl)cyclohepta-2,4-diene-1-thione is sourced from PubChem (CID 123798173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).