bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol

C20H25Cl2NOS — CID 20572847

IUPACbicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol
SMILESCCN(CC)CCC(O)SCc1ccc(Cl)cc1Cl.c1cc2ccc1=2
InChIInChI=1S/C14H21Cl2NOS.C6H4/c1-3-17(4-2)8-7-14(18)19-10-11-5-6-12(15)9-13(11)16;1-2-6-4-3-5(1)6/h5-6,9,14,18H,3-4,7-8,10H2,1-2H3;1-4H
InChIKeyGPNYRZHXWWTUKW-UHFFFAOYSA-N
MW398.40 g/mol
LogP5.56
Rot. Bonds8

About bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol

bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol (PubChem CID 20572847) has the molecular formula C20H25Cl2NOS and a molecular weight of 398.40 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol
PubChem CID20572847
Molecular FormulaC20H25Cl2NOS
Molecular Weight398.40 g/mol
Exact Mass397.10
IUPAC Namebicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol
SMILESCCN(CC)CCC(O)SCc1ccc(Cl)cc1Cl.c1cc2ccc1=2
InChIInChI=1S/C14H21Cl2NOS.C6H4/c1-3-17(4-2)8-7-14(18)19-10-11-5-6-12(15)9-13(11)16;1-2-6-4-3-5(1)6/h5-6,9,14,18H,3-4,7-8,10H2,1-2H3;1-4H
InChIKeyGPNYRZHXWWTUKW-UHFFFAOYSA-N
XLogP5.56
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol 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

3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride
CID 3031212
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol
CID 20572789
1-(2-chloro-4-fluorophenyl)-4-(diethylamino)butan-2-ol
CID 79086787
3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol
CID 20572988
1-(2,4-dichlorophenyl)pentan-2-ol
CID 60798287
N-[(2,4-dichlorophenyl)methyl]-N-propylpropan-1-amine
CID 117059460
2-[butyl(ethyl)amino]-1-(2,4-dichlorophenyl)ethanol
CID 82215902
tributyl-[(2,4-dichlorophenyl)methyl]phosphanium
CID 8287
1-(2,4-dichlorophenyl)butan-2-ol;methanol
CID 144705825
4-amino-1-(2,4-dichlorophenyl)heptan-3-ol
CID 83928392
1,3-bis(2,4-dichlorophenyl)propan-2-ol
CID 63410533
N-(1-aminopropan-2-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-N-methylacetamide
CID 119582608

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol?
The IUPAC name of bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol (CID 20572847) is bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol.
What is the SMILES notation for bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol?
The canonical SMILES for bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol is CCN(CC)CCC(O)SCc1ccc(Cl)cc1Cl.c1cc2ccc1=2.
What is the InChIKey of bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol?
The InChIKey is GPNYRZHXWWTUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NOS.C6H4/c1-3-17(4-2)8-7-14(18)19-10-11-5-6-12(15)9-13(11)16;1-2-6-4-3-5(1)6/h5-6,9,14,18H,3-4,7-8,10H2,1-2H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol?
bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol has a molecular weight of 398.40 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol is sourced from PubChem (CID 20572847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).