2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine

C14H17NS3 — CID 71562817

IUPAC2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine
SMILESc1ccc2c(c1)CSC(SSC1CCCCC1)=N2
InChIInChI=1S/C14H17NS3/c1-2-7-12(8-3-1)17-18-14-15-13-9-5-4-6-11(13)10-16-14/h4-6,9,12H,1-3,7-8,10H2
InChIKeyDEJQBSOCLDZCDX-UHFFFAOYSA-N
MW295.50 g/mol
LogP5.64
Rot. Bonds2

About 2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine

2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine (PubChem CID 71562817) has the molecular formula C14H17NS3 and a molecular weight of 295.50 g/mol. Its IUPAC name is 2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine.

Molecular Properties

Compound Name2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine
PubChem CID71562817
Molecular FormulaC14H17NS3
Molecular Weight295.50 g/mol
Exact Mass295.05
IUPAC Name2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine
SMILESc1ccc2c(c1)CSC(SSC1CCCCC1)=N2
InChIInChI=1S/C14H17NS3/c1-2-7-12(8-3-1)17-18-14-15-13-9-5-4-6-11(13)10-16-14/h4-6,9,12H,1-3,7-8,10H2
InChIKeyDEJQBSOCLDZCDX-UHFFFAOYSA-N
XLogP5.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.50
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine?
The IUPAC name of 2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine (CID 71562817) is 2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine.
What is the SMILES notation for 2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine?
The canonical SMILES for 2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine is c1ccc2c(c1)CSC(SSC1CCCCC1)=N2.
What is the InChIKey of 2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine?
The InChIKey is DEJQBSOCLDZCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS3/c1-2-7-12(8-3-1)17-18-14-15-13-9-5-4-6-11(13)10-16-14/h4-6,9,12H,1-3,7-8,10H2.
What are the key properties of 2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine?
2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine has a molecular weight of 295.50 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexyldisulfanyl)-4H-3,1-benzothiazine is sourced from PubChem (CID 71562817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).