2-propoxycyclohexa-2,4-diene-1-thione

C9H12OS — CID 21273365

IUPAC2-propoxycyclohexa-2,4-diene-1-thione
SMILESCCCOC1=CC=CCC1=S
InChIInChI=1S/C9H12OS/c1-2-7-10-8-5-3-4-6-9(8)11/h3-5H,2,6-7H2,1H3
InChIKeyQVURDVUIMDSCGG-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.63
Rot. Bonds3

About 2-propoxycyclohexa-2,4-diene-1-thione

2-propoxycyclohexa-2,4-diene-1-thione (PubChem CID 21273365) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-propoxycyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-propoxycyclohexa-2,4-diene-1-thione
PubChem CID21273365
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name2-propoxycyclohexa-2,4-diene-1-thione
SMILESCCCOC1=CC=CCC1=S
InChIInChI=1S/C9H12OS/c1-2-7-10-8-5-3-4-6-9(8)11/h3-5H,2,6-7H2,1H3
InChIKeyQVURDVUIMDSCGG-UHFFFAOYSA-N
XLogP2.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.63
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 2-propoxycyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-propoxycyclohexa-2,4-diene-1-thione (CID 21273365) is 2-propoxycyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-propoxycyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-propoxycyclohexa-2,4-diene-1-thione is CCCOC1=CC=CCC1=S.
What is the InChIKey of 2-propoxycyclohexa-2,4-diene-1-thione?
The InChIKey is QVURDVUIMDSCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-2-7-10-8-5-3-4-6-9(8)11/h3-5H,2,6-7H2,1H3.
What are the key properties of 2-propoxycyclohexa-2,4-diene-1-thione?
2-propoxycyclohexa-2,4-diene-1-thione has a molecular weight of 168.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxycyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 21273365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).