2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine

C17H18N2S2 — CID 54394759

IUPAC2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine
SMILESC1=Nc2ccccc2SN1CCSCCc1ccccc1
InChIInChI=1S/C17H18N2S2/c1-2-6-15(7-3-1)10-12-20-13-11-19-14-18-16-8-4-5-9-17(16)21-19/h1-9,14H,10-13H2
InChIKeyVJDPZJGGZNSSQK-UHFFFAOYSA-N
MW314.48 g/mol
LogP4.64
Rot. Bonds6

About 2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine

2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine (PubChem CID 54394759) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine
PubChem CID54394759
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine
SMILESC1=Nc2ccccc2SN1CCSCCc1ccccc1
InChIInChI=1S/C17H18N2S2/c1-2-6-15(7-3-1)10-12-20-13-11-19-14-18-16-8-4-5-9-17(16)21-19/h1-9,14H,10-13H2
InChIKeyVJDPZJGGZNSSQK-UHFFFAOYSA-N
XLogP4.64
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine?
The IUPAC name of 2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine (CID 54394759) is 2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine.
What is the SMILES notation for 2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine?
The canonical SMILES for 2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine is C1=Nc2ccccc2SN1CCSCCc1ccccc1.
What is the InChIKey of 2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine?
The InChIKey is VJDPZJGGZNSSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c1-2-6-15(7-3-1)10-12-20-13-11-19-14-18-16-8-4-5-9-17(16)21-19/h1-9,14H,10-13H2.
What are the key properties of 2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine?
2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine has a molecular weight of 314.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylethylsulfanyl)ethyl]-1,2,4-benzothiadiazine is sourced from PubChem (CID 54394759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).