1,2,7-thiadiazepane 1-oxide

C4H10N2OS — CID 91316708

IUPAC1,2,7-thiadiazepane 1-oxide
SMILESO=S1NCCCCN1
InChIInChI=1S/C4H10N2OS/c7-8-5-3-1-2-4-6-8/h5-6H,1-4H2
InChIKeyVAUJULQMPUFCCT-UHFFFAOYSA-N
MW134.20 g/mol
LogP-0.46
Rot. Bonds

About 1,2,7-thiadiazepane 1-oxide

1,2,7-thiadiazepane 1-oxide (PubChem CID 91316708) has the molecular formula C4H10N2OS and a molecular weight of 134.20 g/mol. Its IUPAC name is 1,2,7-thiadiazepane 1-oxide.

Molecular Properties

Compound Name1,2,7-thiadiazepane 1-oxide
PubChem CID91316708
Molecular FormulaC4H10N2OS
Molecular Weight134.20 g/mol
Exact Mass134.05
IUPAC Name1,2,7-thiadiazepane 1-oxide
SMILESO=S1NCCCCN1
InChIInChI=1S/C4H10N2OS/c7-8-5-3-1-2-4-6-8/h5-6H,1-4H2
InChIKeyVAUJULQMPUFCCT-UHFFFAOYSA-N
XLogP-0.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,7-thiadiazepane 1-oxide?
The IUPAC name of 1,2,7-thiadiazepane 1-oxide (CID 91316708) is 1,2,7-thiadiazepane 1-oxide.
What is the SMILES notation for 1,2,7-thiadiazepane 1-oxide?
The canonical SMILES for 1,2,7-thiadiazepane 1-oxide is O=S1NCCCCN1.
What is the InChIKey of 1,2,7-thiadiazepane 1-oxide?
The InChIKey is VAUJULQMPUFCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2OS/c7-8-5-3-1-2-4-6-8/h5-6H,1-4H2.
What are the key properties of 1,2,7-thiadiazepane 1-oxide?
1,2,7-thiadiazepane 1-oxide has a molecular weight of 134.20 g/mol, XLogP of -0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7-thiadiazepane 1-oxide is sourced from PubChem (CID 91316708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).