thiocan-4-ylsulfamic acid

C7H15NO3S2 — CID 14594156

IUPACthiocan-4-ylsulfamic acid
SMILESO=S(=O)(O)NC1CCCCSCC1
InChIInChI=1S/C7H15NO3S2/c9-13(10,11)8-7-3-1-2-5-12-6-4-7/h7-8H,1-6H2,(H,9,10,11)
InChIKeyDBBZLRGXFRZKSB-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.05
Rot. Bonds2

About thiocan-4-ylsulfamic acid

thiocan-4-ylsulfamic acid (PubChem CID 14594156) has the molecular formula C7H15NO3S2 and a molecular weight of 225.33 g/mol. Its IUPAC name is thiocan-4-ylsulfamic acid.

Molecular Properties

Compound Namethiocan-4-ylsulfamic acid
PubChem CID14594156
Molecular FormulaC7H15NO3S2
Molecular Weight225.33 g/mol
Exact Mass225.05
IUPAC Namethiocan-4-ylsulfamic acid
SMILESO=S(=O)(O)NC1CCCCSCC1
InChIInChI=1S/C7H15NO3S2/c9-13(10,11)8-7-3-1-2-5-12-6-4-7/h7-8H,1-6H2,(H,9,10,11)
InChIKeyDBBZLRGXFRZKSB-UHFFFAOYSA-N
XLogP1.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiocan-4-ylsulfamic acid?
The IUPAC name of thiocan-4-ylsulfamic acid (CID 14594156) is thiocan-4-ylsulfamic acid.
What is the SMILES notation for thiocan-4-ylsulfamic acid?
The canonical SMILES for thiocan-4-ylsulfamic acid is O=S(=O)(O)NC1CCCCSCC1.
What is the InChIKey of thiocan-4-ylsulfamic acid?
The InChIKey is DBBZLRGXFRZKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S2/c9-13(10,11)8-7-3-1-2-5-12-6-4-7/h7-8H,1-6H2,(H,9,10,11).
What are the key properties of thiocan-4-ylsulfamic acid?
thiocan-4-ylsulfamic acid has a molecular weight of 225.33 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiocan-4-ylsulfamic acid is sourced from PubChem (CID 14594156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).