[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

C14H24N2OS2 — CID 95285235

IUPAC[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@H](SC(=S)N1CCCC1)C(=O)N1CCCCCC1
InChIInChI=1S/C14H24N2OS2/c1-12(19-14(18)16-10-6-7-11-16)13(17)15-8-4-2-3-5-9-15/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyJTFQHFBQBNREIT-LBPRGKRZSA-N
MW300.49 g/mol
LogP2.89
Rot. Bonds2

About [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 95285235) has the molecular formula C14H24N2OS2 and a molecular weight of 300.49 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID95285235
Molecular FormulaC14H24N2OS2
Molecular Weight300.49 g/mol
Exact Mass300.13
IUPAC Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@H](SC(=S)N1CCCC1)C(=O)N1CCCCCC1
InChIInChI=1S/C14H24N2OS2/c1-12(19-14(18)16-10-6-7-11-16)13(17)15-8-4-2-3-5-9-15/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyJTFQHFBQBNREIT-LBPRGKRZSA-N
XLogP2.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 95285235) is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is C[C@H](SC(=S)N1CCCC1)C(=O)N1CCCCCC1.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is JTFQHFBQBNREIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N2OS2/c1-12(19-14(18)16-10-6-7-11-16)13(17)15-8-4-2-3-5-9-15/h12H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 300.49 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 95285235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).