3,4-dimethyl-3-propyl-4H-dithiazin-3-ium

C8H16NS2+ — CID 88622833

IUPAC3,4-dimethyl-3-propyl-4H-dithiazin-3-ium
SMILESCCC[N+]1(C)SSC=CC1C
InChIInChI=1S/C8H16NS2/c1-4-6-9(3)8(2)5-7-10-11-9/h5,7-8H,4,6H2,1-3H3/q+1
InChIKeyJPQLUGPHNDCILC-UHFFFAOYSA-N
MW190.36 g/mol
LogP3.06
Rot. Bonds2

About 3,4-dimethyl-3-propyl-4H-dithiazin-3-ium

3,4-dimethyl-3-propyl-4H-dithiazin-3-ium (PubChem CID 88622833) has the molecular formula C8H16NS2+ and a molecular weight of 190.36 g/mol. Its IUPAC name is 3,4-dimethyl-3-propyl-4H-dithiazin-3-ium.

Molecular Properties

Compound Name3,4-dimethyl-3-propyl-4H-dithiazin-3-ium
PubChem CID88622833
Molecular FormulaC8H16NS2+
Molecular Weight190.36 g/mol
Exact Mass190.07
IUPAC Name3,4-dimethyl-3-propyl-4H-dithiazin-3-ium
SMILESCCC[N+]1(C)SSC=CC1C
InChIInChI=1S/C8H16NS2/c1-4-6-9(3)8(2)5-7-10-11-9/h5,7-8H,4,6H2,1-3H3/q+1
InChIKeyJPQLUGPHNDCILC-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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 3,4-dimethyl-3-propyl-4H-dithiazin-3-ium?
The IUPAC name of 3,4-dimethyl-3-propyl-4H-dithiazin-3-ium (CID 88622833) is 3,4-dimethyl-3-propyl-4H-dithiazin-3-ium.
What is the SMILES notation for 3,4-dimethyl-3-propyl-4H-dithiazin-3-ium?
The canonical SMILES for 3,4-dimethyl-3-propyl-4H-dithiazin-3-ium is CCC[N+]1(C)SSC=CC1C.
What is the InChIKey of 3,4-dimethyl-3-propyl-4H-dithiazin-3-ium?
The InChIKey is JPQLUGPHNDCILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NS2/c1-4-6-9(3)8(2)5-7-10-11-9/h5,7-8H,4,6H2,1-3H3/q+1.
What are the key properties of 3,4-dimethyl-3-propyl-4H-dithiazin-3-ium?
3,4-dimethyl-3-propyl-4H-dithiazin-3-ium has a molecular weight of 190.36 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-3-propyl-4H-dithiazin-3-ium is sourced from PubChem (CID 88622833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).