1-[(3R)-thiolan-3-yl]-1,4-diazepane

C9H18N2S — CID 93464550

IUPAC1-[(3R)-thiolan-3-yl]-1,4-diazepane
SMILESC1CNCCN([C@@H]2CCSC2)C1
InChIInChI=1S/C9H18N2S/c1-3-10-4-6-11(5-1)9-2-7-12-8-9/h9-10H,1-8H2/t9-/m1/s1
InChIKeyGYVHYUGVFAYODF-SECBINFHSA-N
MW186.32 g/mol
LogP0.79
Rot. Bonds1

About 1-[(3R)-thiolan-3-yl]-1,4-diazepane

1-[(3R)-thiolan-3-yl]-1,4-diazepane (PubChem CID 93464550) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-[(3R)-thiolan-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3R)-thiolan-3-yl]-1,4-diazepane
PubChem CID93464550
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-[(3R)-thiolan-3-yl]-1,4-diazepane
SMILESC1CNCCN([C@@H]2CCSC2)C1
InChIInChI=1S/C9H18N2S/c1-3-10-4-6-11(5-1)9-2-7-12-8-9/h9-10H,1-8H2/t9-/m1/s1
InChIKeyGYVHYUGVFAYODF-SECBINFHSA-N
XLogP0.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-thiolan-3-yl]-1,4-diazepane?
The IUPAC name of 1-[(3R)-thiolan-3-yl]-1,4-diazepane (CID 93464550) is 1-[(3R)-thiolan-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[(3R)-thiolan-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[(3R)-thiolan-3-yl]-1,4-diazepane is C1CNCCN([C@@H]2CCSC2)C1.
What is the InChIKey of 1-[(3R)-thiolan-3-yl]-1,4-diazepane?
The InChIKey is GYVHYUGVFAYODF-SECBINFHSA-N. The full InChI is InChI=1S/C9H18N2S/c1-3-10-4-6-11(5-1)9-2-7-12-8-9/h9-10H,1-8H2/t9-/m1/s1.
What are the key properties of 1-[(3R)-thiolan-3-yl]-1,4-diazepane?
1-[(3R)-thiolan-3-yl]-1,4-diazepane has a molecular weight of 186.32 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-thiolan-3-yl]-1,4-diazepane is sourced from PubChem (CID 93464550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).