methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate

C18H19NO2S2 — CID 171346441

IUPACmethyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate
SMILESCOC(=O)CSCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H19NO2S2/c1-21-18(20)13-22-12-6-11-19-14-7-2-4-9-16(14)23-17-10-5-3-8-15(17)19/h2-5,7-10H,6,11-13H2,1H3
InChIKeyWTBKZYHFRMEFJP-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.59
Rot. Bonds6

About methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate

methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate (PubChem CID 171346441) has the molecular formula C18H19NO2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate
PubChem CID171346441
Molecular FormulaC18H19NO2S2
Molecular Weight345.49 g/mol
Exact Mass345.09
IUPAC Namemethyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate
SMILESCOC(=O)CSCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H19NO2S2/c1-21-18(20)13-22-12-6-11-19-14-7-2-4-9-16(14)23-17-10-5-3-8-15(17)19/h2-5,7-10H,6,11-13H2,1H3
InChIKeyWTBKZYHFRMEFJP-UHFFFAOYSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate?
The IUPAC name of methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate (CID 171346441) is methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate?
The canonical SMILES for methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate is COC(=O)CSCCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate?
The InChIKey is WTBKZYHFRMEFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S2/c1-21-18(20)13-22-12-6-11-19-14-7-2-4-9-16(14)23-17-10-5-3-8-15(17)19/h2-5,7-10H,6,11-13H2,1H3.
What are the key properties of methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate?
methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate has a molecular weight of 345.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate is sourced from PubChem (CID 171346441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).