thian-3-ylsulfamic acid

C5H11NO3S2 — CID 14594130

IUPACthian-3-ylsulfamic acid
SMILESO=S(=O)(O)NC1CCCSC1
InChIInChI=1S/C5H11NO3S2/c7-11(8,9)6-5-2-1-3-10-4-5/h5-6H,1-4H2,(H,7,8,9)
InChIKeyGREIWJODZCGLLG-UHFFFAOYSA-N
MW197.28 g/mol
LogP0.27
Rot. Bonds2

About thian-3-ylsulfamic acid

thian-3-ylsulfamic acid (PubChem CID 14594130) has the molecular formula C5H11NO3S2 and a molecular weight of 197.28 g/mol. Its IUPAC name is thian-3-ylsulfamic acid.

Molecular Properties

Compound Namethian-3-ylsulfamic acid
PubChem CID14594130
Molecular FormulaC5H11NO3S2
Molecular Weight197.28 g/mol
Exact Mass197.02
IUPAC Namethian-3-ylsulfamic acid
SMILESO=S(=O)(O)NC1CCCSC1
InChIInChI=1S/C5H11NO3S2/c7-11(8,9)6-5-2-1-3-10-4-5/h5-6H,1-4H2,(H,7,8,9)
InChIKeyGREIWJODZCGLLG-UHFFFAOYSA-N
XLogP0.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.27
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 thian-3-ylsulfamic acid?
The IUPAC name of thian-3-ylsulfamic acid (CID 14594130) is thian-3-ylsulfamic acid.
What is the SMILES notation for thian-3-ylsulfamic acid?
The canonical SMILES for thian-3-ylsulfamic acid is O=S(=O)(O)NC1CCCSC1.
What is the InChIKey of thian-3-ylsulfamic acid?
The InChIKey is GREIWJODZCGLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S2/c7-11(8,9)6-5-2-1-3-10-4-5/h5-6H,1-4H2,(H,7,8,9).
What are the key properties of thian-3-ylsulfamic acid?
thian-3-ylsulfamic acid has a molecular weight of 197.28 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thian-3-ylsulfamic acid is sourced from PubChem (CID 14594130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).