3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid

C17H19NO3S2 — CID 139603670

IUPAC3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid
SMILESCc1cccc2c1Sc1c(C)cccc1N2CCCS(=O)(=O)O
InChIInChI=1S/C17H19NO3S2/c1-12-6-3-8-14-16(12)22-17-13(2)7-4-9-15(17)18(14)10-5-11-23(19,20)21/h3-4,6-9H,5,10-11H2,1-2H3,(H,19,20,21)
InChIKeySGGMPAVIELDJNT-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.18
Rot. Bonds4

About 3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid

3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid (PubChem CID 139603670) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid
PubChem CID139603670
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid
SMILESCc1cccc2c1Sc1c(C)cccc1N2CCCS(=O)(=O)O
InChIInChI=1S/C17H19NO3S2/c1-12-6-3-8-14-16(12)22-17-13(2)7-4-9-15(17)18(14)10-5-11-23(19,20)21/h3-4,6-9H,5,10-11H2,1-2H3,(H,19,20,21)
InChIKeySGGMPAVIELDJNT-UHFFFAOYSA-N
XLogP4.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid
CID 54183187
3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid
CID 54547856
3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid
CID 54165102
4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid
CID 18799331
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
3-(3,6-dipropylphenoxazin-10-yl)propane-1-sulfonic acid
CID 54326644
3-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 5290271
3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid
CID 90230052
3-pyrrol-1-ylpropane-1-sulfonic acid
CID 58931813
3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid
CID 54152710
4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid
CID 172538291
3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912477

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid (CID 139603670) is 3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid is Cc1cccc2c1Sc1c(C)cccc1N2CCCS(=O)(=O)O.
What is the InChIKey of 3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid?
The InChIKey is SGGMPAVIELDJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-12-6-3-8-14-16(12)22-17-13(2)7-4-9-15(17)18(14)10-5-11-23(19,20)21/h3-4,6-9H,5,10-11H2,1-2H3,(H,19,20,21).
What are the key properties of 3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid?
3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid has a molecular weight of 349.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid is sourced from PubChem (CID 139603670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).