S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate

C15H11Cl2NO2S — CID 171827359

IUPACS-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate
SMILESCNc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1SC=O
InChIInChI=1S/C15H11Cl2NO2S/c1-18-13-5-3-10(7-14(13)21-8-19)15(20)9-2-4-11(16)12(17)6-9/h2-8,18H,1H3
InChIKeyMASYJQZKSMMDJE-UHFFFAOYSA-N
MW340.23 g/mol
LogP4.55
Rot. Bonds5

About S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate

S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate (PubChem CID 171827359) has the molecular formula C15H11Cl2NO2S and a molecular weight of 340.23 g/mol. Its IUPAC name is S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate.

Molecular Properties

Compound NameS-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate
PubChem CID171827359
Molecular FormulaC15H11Cl2NO2S
Molecular Weight340.23 g/mol
Exact Mass338.99
IUPAC NameS-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate
SMILESCNc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1SC=O
InChIInChI=1S/C15H11Cl2NO2S/c1-18-13-5-3-10(7-14(13)21-8-19)15(20)9-2-4-11(16)12(17)6-9/h2-8,18H,1H3
InChIKeyMASYJQZKSMMDJE-UHFFFAOYSA-N
XLogP4.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate
CID 142337578
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
CID 10409472
(3,4-dichlorophenyl)-(3,5-dimethylphenyl)methanone
CID 2758091
(3,4-dichlorophenyl)-(3-hydroxyphenyl)methanone
CID 12639783
(3,4-dichlorophenyl)-(4-methoxyphenyl)methanone
CID 2758123
(3,4-dichlorophenyl)-(3,5-difluorophenyl)methanone
CID 2758085
[4-(3,4-dichlorobenzoyl)phenyl] acetate
CID 24723041
(3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone
CID 114686112
(3,4-dichlorophenyl)-(6-methoxynaphthalen-2-yl)methanone
CID 146007325
2-(3,4-dichlorobenzoyl)benzoic acid
CID 793356
(3,4-dichlorophenyl)-(2,4,5-trifluorophenyl)methanone
CID 113254913
(4-bromo-2,5-dimethoxyphenyl)-(3,4-dichlorophenyl)methanone
CID 105056345

Frequently Asked Questions

What is the IUPAC name of S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate?
The IUPAC name of S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate (CID 171827359) is S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate.
What is the SMILES notation for S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate?
The canonical SMILES for S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate is CNc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1SC=O.
What is the InChIKey of S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate?
The InChIKey is MASYJQZKSMMDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO2S/c1-18-13-5-3-10(7-14(13)21-8-19)15(20)9-2-4-11(16)12(17)6-9/h2-8,18H,1H3.
What are the key properties of S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate?
S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate has a molecular weight of 340.23 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate is sourced from PubChem (CID 171827359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).