3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid

C13H12Cl2N2OS — CID 88521711

IUPAC3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid
SMILESCC(c1ccc(Cl)cc1Cl)C(C(=O)S)n1ccnc1
InChIInChI=1S/C13H12Cl2N2OS/c1-8(10-3-2-9(14)6-11(10)15)12(13(18)19)17-5-4-16-7-17/h2-8,12H,1H3,(H,18,19)
InChIKeyYFXFCVHBUTUIEU-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.99
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid

3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid (PubChem CID 88521711) has the molecular formula C13H12Cl2N2OS and a molecular weight of 315.23 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid
PubChem CID88521711
Molecular FormulaC13H12Cl2N2OS
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid
SMILESCC(c1ccc(Cl)cc1Cl)C(C(=O)S)n1ccnc1
InChIInChI=1S/C13H12Cl2N2OS/c1-8(10-3-2-9(14)6-11(10)15)12(13(18)19)17-5-4-16-7-17/h2-8,12H,1H3,(H,18,19)
InChIKeyYFXFCVHBUTUIEU-UHFFFAOYSA-N
XLogP3.99
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

copper;carbanide;3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid;chloride
CID 88521710
S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate
CID 21294312
1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]imidazole
CID 53262807
1-[(1R)-1-(2,4-dichlorophenyl)-2-[(2R)-2-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]ethyl]imidazole
CID 166732164
1-[1-(2,4-dichlorophenyl)-2-[2-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]ethyl]imidazole
CID 139707946
(2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate
CID 15284861
2-(2,4-dichlorophenyl)propanoyl chloride
CID 14408749
1-[cyclohexa-1,3-dien-1-yl-(2,4-dichlorophenyl)methyl]imidazole
CID 163657718
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate
CID 88824708
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
6-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-3-methyl-1,3-benzoxazol-2-one
CID 42600489
1-[[4-(4-chloro-2-pyrrol-1-ylphenyl)-1H-pyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole
CID 155515175

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid (CID 88521711) is 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid is CC(c1ccc(Cl)cc1Cl)C(C(=O)S)n1ccnc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid?
The InChIKey is YFXFCVHBUTUIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2OS/c1-8(10-3-2-9(14)6-11(10)15)12(13(18)19)17-5-4-16-7-17/h2-8,12H,1H3,(H,18,19).
What are the key properties of 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid?
3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid has a molecular weight of 315.23 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid is sourced from PubChem (CID 88521711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).