1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid

C18H20ClNO4S2 — CID 67616832

IUPAC1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
SMILESCSc1ccc(Sc2ccc(Cl)cc2CN(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H18ClNS2.C2H2O4/c1-18(2)11-12-10-13(17)4-9-16(12)20-15-7-5-14(19-3)6-8-15;3-1(4)2(5)6/h4-10H,11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyBJFABDJORWGWAA-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.43
Rot. Bonds5

About 1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid

1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid (PubChem CID 67616832) has the molecular formula C18H20ClNO4S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid.

Molecular Properties

Compound Name1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
PubChem CID67616832
Molecular FormulaC18H20ClNO4S2
Molecular Weight413.95 g/mol
Exact Mass413.05
IUPAC Name1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
SMILESCSc1ccc(Sc2ccc(Cl)cc2CN(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H18ClNS2.C2H2O4/c1-18(2)11-12-10-13(17)4-9-16(12)20-15-7-5-14(19-3)6-8-15;3-1(4)2(5)6/h4-10H,11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyBJFABDJORWGWAA-UHFFFAOYSA-N
XLogP4.43
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
CID 16641181
2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
1-[2-(2,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine;hydrochloride
CID 172713467
1-(2,5-dichlorophenyl)-N,N-dimethylmethanamine
CID 130557512
1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine;hydrochloride
CID 172885506
2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117333337
3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 122066492
but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 67633163
2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid
CID 91876934
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940
1-(2-ethyl-4-methylsulfanylphenyl)-N,N-dimethylmethanamine
CID 143321759
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid?
The IUPAC name of 1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid (CID 67616832) is 1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid.
What is the SMILES notation for 1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid?
The canonical SMILES for 1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid is CSc1ccc(Sc2ccc(Cl)cc2CN(C)C)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid?
The InChIKey is BJFABDJORWGWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS2.C2H2O4/c1-18(2)11-12-10-13(17)4-9-16(12)20-15-7-5-14(19-3)6-8-15;3-1(4)2(5)6/h4-10H,11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid?
1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid has a molecular weight of 413.95 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid is sourced from PubChem (CID 67616832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).