4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione

C10H14OS — CID 22712122

IUPAC4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione
SMILESCOC1=CCC(=S)C=C1C(C)C
InChIInChI=1S/C10H14OS/c1-7(2)9-6-8(12)4-5-10(9)11-3/h5-7H,4H2,1-3H3
InChIKeyNYMAYKIAIDEBBA-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.87
Rot. Bonds2

About 4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione

4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione (PubChem CID 22712122) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione
PubChem CID22712122
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione
SMILESCOC1=CCC(=S)C=C1C(C)C
InChIInChI=1S/C10H14OS/c1-7(2)9-6-8(12)4-5-10(9)11-3/h5-7H,4H2,1-3H3
InChIKeyNYMAYKIAIDEBBA-UHFFFAOYSA-N
XLogP2.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione (CID 22712122) is 4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione is COC1=CCC(=S)C=C1C(C)C.
What is the InChIKey of 4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione?
The InChIKey is NYMAYKIAIDEBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-7(2)9-6-8(12)4-5-10(9)11-3/h5-7H,4H2,1-3H3.
What are the key properties of 4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione?
4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione has a molecular weight of 182.29 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-propan-2-ylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 22712122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).