3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid

C17H16N2O7S3 — CID 144981896

IUPAC3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid
SMILESCC(=O)NC1=CC(S(=O)(=O)O)(S(=O)(=O)O)C(C=Cc2ccc(SC#N)cc2)C=C1
InChIInChI=1S/C17H16N2O7S3/c1-12(20)19-15-7-6-14(17(10-15,28(21,22)23)29(24,25)26)5-2-13-3-8-16(9-4-13)27-11-18/h2-10,14H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyMGSKLWUFNLIWTG-UHFFFAOYSA-N
MW456.52 g/mol
LogP1.95
Rot. Bonds6

About 3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid

3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid (PubChem CID 144981896) has the molecular formula C17H16N2O7S3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid.

Molecular Properties

Compound Name3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid
PubChem CID144981896
Molecular FormulaC17H16N2O7S3
Molecular Weight456.52 g/mol
Exact Mass456.01
IUPAC Name3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid
SMILESCC(=O)NC1=CC(S(=O)(=O)O)(S(=O)(=O)O)C(C=Cc2ccc(SC#N)cc2)C=C1
InChIInChI=1S/C17H16N2O7S3/c1-12(20)19-15-7-6-14(17(10-15,28(21,22)23)29(24,25)26)5-2-13-3-8-16(9-4-13)27-11-18/h2-10,14H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyMGSKLWUFNLIWTG-UHFFFAOYSA-N
XLogP1.95
TPSA161.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?
The IUPAC name of 3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid (CID 144981896) is 3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid.
What is the SMILES notation for 3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?
The canonical SMILES for 3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid is CC(=O)NC1=CC(S(=O)(=O)O)(S(=O)(=O)O)C(C=Cc2ccc(SC#N)cc2)C=C1.
What is the InChIKey of 3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?
The InChIKey is MGSKLWUFNLIWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S3/c1-12(20)19-15-7-6-14(17(10-15,28(21,22)23)29(24,25)26)5-2-13-3-8-16(9-4-13)27-11-18/h2-10,14H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26).
What are the key properties of 3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?
3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid has a molecular weight of 456.52 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-6-[2-(4-thiocyanatophenyl)ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid is sourced from PubChem (CID 144981896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).