5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid

C14H18N2O3S2 — CID 3034176

IUPAC5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(C)cc1S(=O)(=O)O
InChIInChI=1S/C14H18N2O3S2/c1-9-5-6-11(12(7-9)21(17,18)19)16-10(2)8-14(3,4)15-13(16)20/h5-8H,1-4H3,(H,15,20)(H,17,18,19)
InChIKeyLCXBJDAVBXBXBW-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.62
Rot. Bonds2

About 5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid

5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid (PubChem CID 3034176) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid
PubChem CID3034176
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(C)cc1S(=O)(=O)O
InChIInChI=1S/C14H18N2O3S2/c1-9-5-6-11(12(7-9)21(17,18)19)16-10(2)8-14(3,4)15-13(16)20/h5-8H,1-4H3,(H,15,20)(H,17,18,19)
InChIKeyLCXBJDAVBXBXBW-UHFFFAOYSA-N
XLogP2.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid?
The IUPAC name of 5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid (CID 3034176) is 5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid?
The canonical SMILES for 5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid is CC1=CC(C)(C)NC(=S)N1c1ccc(C)cc1S(=O)(=O)O.
What is the InChIKey of 5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid?
The InChIKey is LCXBJDAVBXBXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-9-5-6-11(12(7-9)21(17,18)19)16-10(2)8-14(3,4)15-13(16)20/h5-8H,1-4H3,(H,15,20)(H,17,18,19).
What are the key properties of 5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid?
5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid has a molecular weight of 326.44 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid is sourced from PubChem (CID 3034176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).