10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol

C16H16ClNOS2 — CID 69187919

IUPAC10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol
SMILESCSc1ccc2c(c1O)N(CCCCl)c1ccccc1S2
InChIInChI=1S/C16H16ClNOS2/c1-20-14-8-7-13-15(16(14)19)18(10-4-9-17)11-5-2-3-6-12(11)21-13/h2-3,5-8,19H,4,9-10H2,1H3
InChIKeyFSPGDKYCTNSNJY-UHFFFAOYSA-N
MW337.90 g/mol
LogP5.35
Rot. Bonds4

About 10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol

10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol (PubChem CID 69187919) has the molecular formula C16H16ClNOS2 and a molecular weight of 337.90 g/mol. Its IUPAC name is 10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol.

Molecular Properties

Compound Name10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol
PubChem CID69187919
Molecular FormulaC16H16ClNOS2
Molecular Weight337.90 g/mol
Exact Mass337.04
IUPAC Name10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol
SMILESCSc1ccc2c(c1O)N(CCCCl)c1ccccc1S2
InChIInChI=1S/C16H16ClNOS2/c1-20-14-8-7-13-15(16(14)19)18(10-4-9-17)11-5-2-3-6-12(11)21-13/h2-3,5-8,19H,4,9-10H2,1H3
InChIKeyFSPGDKYCTNSNJY-UHFFFAOYSA-N
XLogP5.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.90
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol?
The IUPAC name of 10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol (CID 69187919) is 10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol.
What is the SMILES notation for 10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol?
The canonical SMILES for 10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol is CSc1ccc2c(c1O)N(CCCCl)c1ccccc1S2.
What is the InChIKey of 10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol?
The InChIKey is FSPGDKYCTNSNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS2/c1-20-14-8-7-13-15(16(14)19)18(10-4-9-17)11-5-2-3-6-12(11)21-13/h2-3,5-8,19H,4,9-10H2,1H3.
What are the key properties of 10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol?
10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol has a molecular weight of 337.90 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol is sourced from PubChem (CID 69187919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).