but-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine

C20H23NO4S — CID 67615505

IUPACbut-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine
SMILESCc1cccc(Sc2ccccc2CN(C)C)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H19NS.C4H4O4/c1-13-7-6-9-15(11-13)18-16-10-5-4-8-14(16)12-17(2)3;5-3(6)1-2-4(7)8/h4-11H,12H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRSFMYURIERWPBR-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.92
Rot. Bonds6

About but-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine

but-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine (PubChem CID 67615505) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is but-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine
PubChem CID67615505
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namebut-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine
SMILESCc1cccc(Sc2ccccc2CN(C)C)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H19NS.C4H4O4/c1-13-7-6-9-15(11-13)18-16-10-5-4-8-14(16)12-17(2)3;5-3(6)1-2-4(7)8/h4-11H,12H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRSFMYURIERWPBR-UHFFFAOYSA-N
XLogP3.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine?
The IUPAC name of but-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine (CID 67615505) is but-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine.
What is the SMILES notation for but-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine?
The canonical SMILES for but-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine is Cc1cccc(Sc2ccccc2CN(C)C)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine?
The InChIKey is RSFMYURIERWPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS.C4H4O4/c1-13-7-6-9-15(11-13)18-16-10-5-4-8-14(16)12-17(2)3;5-3(6)1-2-4(7)8/h4-11H,12H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine?
but-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine has a molecular weight of 373.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N,N-dimethyl-1-[2-(3-methylphenyl)sulfanylphenyl]methanamine is sourced from PubChem (CID 67615505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).