1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol

C13H14Cl2N2OS — CID 20572789

IUPAC1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol
SMILESOC(CCn1ccnc1)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N2OS/c14-11-2-1-10(12(15)7-11)8-19-13(18)3-5-17-6-4-16-9-17/h1-2,4,6-7,9,13,18H,3,5,8H2
InChIKeyMAAVPFXKWMJQQL-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.83
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol

1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol (PubChem CID 20572789) has the molecular formula C13H14Cl2N2OS and a molecular weight of 317.24 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol
PubChem CID20572789
Molecular FormulaC13H14Cl2N2OS
Molecular Weight317.24 g/mol
Exact Mass316.02
IUPAC Name1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol
SMILESOC(CCn1ccnc1)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N2OS/c14-11-2-1-10(12(15)7-11)8-19-13(18)3-5-17-6-4-16-9-17/h1-2,4,6-7,9,13,18H,3,5,8H2
InChIKeyMAAVPFXKWMJQQL-UHFFFAOYSA-N
XLogP3.83
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole
CID 21415321
1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]decyl]imidazole
CID 21415121
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole
CID 21415400
1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402393
1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole
CID 21415098
bicyclo[2.2.0]hexa-1(4),2,5-triene;1-[(2,4-dichlorophenyl)methylsulfanyl]-3-(diethylamino)propan-1-ol
CID 20572847
1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole
CID 21415372
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
1-[3-(2,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415180
1-[3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]but-2-enyl]imidazole
CID 54042146
1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 70637186

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol?
The IUPAC name of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol (CID 20572789) is 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol is OC(CCn1ccnc1)SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol?
The InChIKey is MAAVPFXKWMJQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2OS/c14-11-2-1-10(12(15)7-11)8-19-13(18)3-5-17-6-4-16-9-17/h1-2,4,6-7,9,13,18H,3,5,8H2.
What are the key properties of 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol?
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol has a molecular weight of 317.24 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol is sourced from PubChem (CID 20572789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).