1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone

C9H16N2OS2 — CID 131153732

IUPAC1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1CCCN1)N1CCSSCC1
InChIInChI=1S/C9H16N2OS2/c12-9(8-2-1-3-10-8)11-4-6-13-14-7-5-11/h8,10H,1-7H2/t8-/m1/s1
InChIKeyHPEPGSZIBCAPGW-MRVPVSSYSA-N
MW232.37 g/mol
LogP0.96
Rot. Bonds1

About 1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone

1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 131153732) has the molecular formula C9H16N2OS2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID131153732
Molecular FormulaC9H16N2OS2
Molecular Weight232.37 g/mol
Exact Mass232.07
IUPAC Name1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1CCCN1)N1CCSSCC1
InChIInChI=1S/C9H16N2OS2/c12-9(8-2-1-3-10-8)11-4-6-13-14-7-5-11/h8,10H,1-7H2/t8-/m1/s1
InChIKeyHPEPGSZIBCAPGW-MRVPVSSYSA-N
XLogP0.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride
CID 66548475
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
[(2R)-piperidin-2-yl]-thiomorpholin-4-ylmethanone
CID 28787415
azepan-2-yl(thiomorpholin-4-yl)methanone
CID 64563385
[(2S)-pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;hydrochloride
CID 70088371
cyclopropyl-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]methanone;hydrochloride
CID 71888790
(4-aminopiperidin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 131224010
morpholin-4-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 7175775
(4-aminopiperidin-1-yl)-pyrrolidin-2-ylmethanone
CID 110461351
(4-methylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 165429624
azepan-1-yl(azepan-2-yl)methanone
CID 64562203
azepan-1-yl-[(2R)-piperidin-2-yl]methanone
CID 7183049

Frequently Asked Questions

What is the IUPAC name of 1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of 1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone (CID 131153732) is 1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for 1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for 1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone is O=C([C@H]1CCCN1)N1CCSSCC1.
What is the InChIKey of 1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is HPEPGSZIBCAPGW-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16N2OS2/c12-9(8-2-1-3-10-8)11-4-6-13-14-7-5-11/h8,10H,1-7H2/t8-/m1/s1.
What are the key properties of 1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone?
1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 232.37 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-dithiazepan-5-yl-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 131153732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).