4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol

C8H12OS — CID 130240236

IUPAC4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol
SMILESCOC1=CC=C(S)C(C)C1
InChIInChI=1S/C8H12OS/c1-6-5-7(9-2)3-4-8(6)10/h3-4,6,10H,5H2,1-2H3
InChIKeyKUXMGUJDSMYHRI-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.37
Rot. Bonds1

About 4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol

4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol (PubChem CID 130240236) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol
PubChem CID130240236
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol
SMILESCOC1=CC=C(S)C(C)C1
InChIInChI=1S/C8H12OS/c1-6-5-7(9-2)3-4-8(6)10/h3-4,6,10H,5H2,1-2H3
InChIKeyKUXMGUJDSMYHRI-UHFFFAOYSA-N
XLogP2.37
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.37
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-methoxy-6-methylcyclohexa-1,3-diene-1-thiol?
The IUPAC name of 4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol (CID 130240236) is 4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol is COC1=CC=C(S)C(C)C1.
What is the InChIKey of 4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol?
The InChIKey is KUXMGUJDSMYHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-6-5-7(9-2)3-4-8(6)10/h3-4,6,10H,5H2,1-2H3.
What are the key properties of 4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol?
4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol has a molecular weight of 156.25 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methylcyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 130240236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).