4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol

C8H12OS — CID 166904960

IUPAC4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol
SMILESCOCC1=CCC(S)C=C1
InChIInChI=1S/C8H12OS/c1-9-6-7-2-4-8(10)5-3-7/h2-4,8,10H,5-6H2,1H3
InChIKeyXJBGKFRYYZUZKI-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.82
Rot. Bonds2

About 4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol

4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol (PubChem CID 166904960) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol
PubChem CID166904960
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol
SMILESCOCC1=CCC(S)C=C1
InChIInChI=1S/C8H12OS/c1-9-6-7-2-4-8(10)5-3-7/h2-4,8,10H,5-6H2,1H3
InChIKeyXJBGKFRYYZUZKI-UHFFFAOYSA-N
XLogP1.82
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol?
The IUPAC name of 4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol (CID 166904960) is 4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol is COCC1=CCC(S)C=C1.
What is the InChIKey of 4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol?
The InChIKey is XJBGKFRYYZUZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-9-6-7-2-4-8(10)5-3-7/h2-4,8,10H,5-6H2,1H3.
What are the key properties of 4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol?
4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol has a molecular weight of 156.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)cyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 166904960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).