ethane;1,2,7-thiadiazepane

C6H16N2S — CID 143585253

IUPACethane;1,2,7-thiadiazepane
SMILESC1CCNSNC1.CC
InChIInChI=1S/C4H10N2S.C2H6/c1-2-4-6-7-5-3-1;1-2/h5-6H,1-4H2;1-2H3
InChIKeyMWEGERVTVHLQNW-UHFFFAOYSA-N
MW148.28 g/mol
LogP1.55
Rot. Bonds

About ethane;1,2,7-thiadiazepane

ethane;1,2,7-thiadiazepane (PubChem CID 143585253) has the molecular formula C6H16N2S and a molecular weight of 148.28 g/mol. Its IUPAC name is ethane;1,2,7-thiadiazepane.

Molecular Properties

Compound Nameethane;1,2,7-thiadiazepane
PubChem CID143585253
Molecular FormulaC6H16N2S
Molecular Weight148.28 g/mol
Exact Mass148.10
IUPAC Nameethane;1,2,7-thiadiazepane
SMILESC1CCNSNC1.CC
InChIInChI=1S/C4H10N2S.C2H6/c1-2-4-6-7-5-3-1;1-2/h5-6H,1-4H2;1-2H3
InChIKeyMWEGERVTVHLQNW-UHFFFAOYSA-N
XLogP1.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1,2,7-thiadiazepane?
The IUPAC name of ethane;1,2,7-thiadiazepane (CID 143585253) is ethane;1,2,7-thiadiazepane.
What is the SMILES notation for ethane;1,2,7-thiadiazepane?
The canonical SMILES for ethane;1,2,7-thiadiazepane is C1CCNSNC1.CC.
What is the InChIKey of ethane;1,2,7-thiadiazepane?
The InChIKey is MWEGERVTVHLQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2S.C2H6/c1-2-4-6-7-5-3-1;1-2/h5-6H,1-4H2;1-2H3.
What are the key properties of ethane;1,2,7-thiadiazepane?
ethane;1,2,7-thiadiazepane has a molecular weight of 148.28 g/mol, XLogP of 1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,2,7-thiadiazepane is sourced from PubChem (CID 143585253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).