3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid

C19H23NO3S2 — CID 54183187

IUPAC3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid
SMILESCCCCc1cccc2c1Sc1ccccc1N2CCCS(=O)(=O)O
InChIInChI=1S/C19H23NO3S2/c1-2-3-8-15-9-6-11-17-19(15)24-18-12-5-4-10-16(18)20(17)13-7-14-25(21,22)23/h4-6,9-12H,2-3,7-8,13-14H2,1H3,(H,21,22,23)
InChIKeyPDHOKLPOKAJFRT-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.91
Rot. Bonds7

About 3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid

3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid (PubChem CID 54183187) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid
PubChem CID54183187
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Name3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid
SMILESCCCCc1cccc2c1Sc1ccccc1N2CCCS(=O)(=O)O
InChIInChI=1S/C19H23NO3S2/c1-2-3-8-15-9-6-11-17-19(15)24-18-12-5-4-10-16(18)20(17)13-7-14-25(21,22)23/h4-6,9-12H,2-3,7-8,13-14H2,1H3,(H,21,22,23)
InChIKeyPDHOKLPOKAJFRT-UHFFFAOYSA-N
XLogP4.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.91
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-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid
CID 54165102
3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid
CID 139603670
3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid
CID 54547856
4-(4,6-dihexylphenothiazin-10-yl)butane-2-sulfonic acid
CID 172538291
10-butylphenothiazine;propane
CID 177020956
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid
CID 54079565
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
N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 3236107
10-(3-methylsulfonylsulfanylpropyl)phenothiazine
CID 71750044
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
CID 20541438

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid (CID 54183187) is 3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid is CCCCc1cccc2c1Sc1ccccc1N2CCCS(=O)(=O)O.
What is the InChIKey of 3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid?
The InChIKey is PDHOKLPOKAJFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S2/c1-2-3-8-15-9-6-11-17-19(15)24-18-12-5-4-10-16(18)20(17)13-7-14-25(21,22)23/h4-6,9-12H,2-3,7-8,13-14H2,1H3,(H,21,22,23).
What are the key properties of 3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid?
3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid has a molecular weight of 377.53 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid is sourced from PubChem (CID 54183187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).