5-propylcyclohexa-2,4-diene-1-thione

C9H12S — CID 173348425

IUPAC5-propylcyclohexa-2,4-diene-1-thione
SMILESCCCC1=CC=CC(=S)C1
InChIInChI=1S/C9H12S/c1-2-4-8-5-3-6-9(10)7-8/h3,5-6H,2,4,7H2,1H3
InChIKeyJDLRRTAIGCZRTF-UHFFFAOYSA-N
MW152.26 g/mol
LogP3.04
Rot. Bonds2

About 5-propylcyclohexa-2,4-diene-1-thione

5-propylcyclohexa-2,4-diene-1-thione (PubChem CID 173348425) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 5-propylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name5-propylcyclohexa-2,4-diene-1-thione
PubChem CID173348425
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name5-propylcyclohexa-2,4-diene-1-thione
SMILESCCCC1=CC=CC(=S)C1
InChIInChI=1S/C9H12S/c1-2-4-8-5-3-6-9(10)7-8/h3,5-6H,2,4,7H2,1H3
InChIKeyJDLRRTAIGCZRTF-UHFFFAOYSA-N
XLogP3.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-propylcyclohexa-2,4-diene-1-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vinylcyclohexene
CID 17497
p-Mentha-1,3,8-triene
CID 176983
(3E)-3-ethylidenecyclohexene
CID 12245586
1-[(Z)-but-2-enyl]cyclohexa-1,3-diene
CID 163720712
1-Methyl-6-methylenecyclohexene
CID 13048025
1-Methyl-3-methylenecyclohexene
CID 13542416
1-Ethylcyclohexa-1,3-diene
CID 14290322
Butenylcyclohexene
CID 21464617
E,Z-3-Ethylidenecyclohexene
CID 5367455
1-But-2-enylcyclohexa-1,3-diene
CID 162866956
1-Buta-1,2-dienylcyclohexene
CID 10942477
Isopropylidenecyclohexene
CID 12933622

Frequently Asked Questions

What is the IUPAC name of 5-propylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 5-propylcyclohexa-2,4-diene-1-thione (CID 173348425) is 5-propylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 5-propylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 5-propylcyclohexa-2,4-diene-1-thione is CCCC1=CC=CC(=S)C1.
What is the InChIKey of 5-propylcyclohexa-2,4-diene-1-thione?
The InChIKey is JDLRRTAIGCZRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-2-4-8-5-3-6-9(10)7-8/h3,5-6H,2,4,7H2,1H3.
What are the key properties of 5-propylcyclohexa-2,4-diene-1-thione?
5-propylcyclohexa-2,4-diene-1-thione has a molecular weight of 152.26 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 173348425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).