5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium

C9H18NOS2+ — CID 172731661

IUPAC5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium
SMILESCCCCCCCC1=CN[S+](S)O1
InChIInChI=1S/C9H18NOS2/c1-2-3-4-5-6-7-9-8-10-13(12)11-9/h8,10,12H,2-7H2,1H3/q+1
InChIKeyHWLNXOZPRGEPNA-UHFFFAOYSA-N
MW220.38 g/mol
LogP3.10
Rot. Bonds6

About 5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium

5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium (PubChem CID 172731661) has the molecular formula C9H18NOS2+ and a molecular weight of 220.38 g/mol. Its IUPAC name is 5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium.

Molecular Properties

Compound Name5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium
PubChem CID172731661
Molecular FormulaC9H18NOS2+
Molecular Weight220.38 g/mol
Exact Mass220.08
IUPAC Name5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium
SMILESCCCCCCCC1=CN[S+](S)O1
InChIInChI=1S/C9H18NOS2/c1-2-3-4-5-6-7-9-8-10-13(12)11-9/h8,10,12H,2-7H2,1H3/q+1
InChIKeyHWLNXOZPRGEPNA-UHFFFAOYSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium?
The IUPAC name of 5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium (CID 172731661) is 5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium.
What is the SMILES notation for 5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium?
The canonical SMILES for 5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium is CCCCCCCC1=CN[S+](S)O1.
What is the InChIKey of 5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium?
The InChIKey is HWLNXOZPRGEPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NOS2/c1-2-3-4-5-6-7-9-8-10-13(12)11-9/h8,10,12H,2-7H2,1H3/q+1.
What are the key properties of 5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium?
5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium has a molecular weight of 220.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium is sourced from PubChem (CID 172731661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).