5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane

C10H20N2S2 — CID 130659365

IUPAC5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane
SMILESC1CNC[C@@H](CN2CCSSCC2)C1
InChIInChI=1S/C10H20N2S2/c1-2-10(8-11-3-1)9-12-4-6-13-14-7-5-12/h10-11H,1-9H2/t10-/m0/s1
InChIKeyPBQUZXVPCAOHQQ-JTQLQIEISA-N
MW232.42 g/mol
LogP1.68
Rot. Bonds2

About 5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane

5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane (PubChem CID 130659365) has the molecular formula C10H20N2S2 and a molecular weight of 232.42 g/mol. Its IUPAC name is 5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane.

Molecular Properties

Compound Name5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane
PubChem CID130659365
Molecular FormulaC10H20N2S2
Molecular Weight232.42 g/mol
Exact Mass232.11
IUPAC Name5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane
SMILESC1CNC[C@@H](CN2CCSSCC2)C1
InChIInChI=1S/C10H20N2S2/c1-2-10(8-11-3-1)9-12-4-6-13-14-7-5-12/h10-11H,1-9H2/t10-/m0/s1
InChIKeyPBQUZXVPCAOHQQ-JTQLQIEISA-N
XLogP1.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.42
LogP ≤ 51.68
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

2-[4-[[(3S)-piperidin-3-yl]methyl]piperazin-1-yl]ethanol
CID 86323269
[1-(piperidin-3-ylmethyl)piperidin-4-yl]methanol
CID 80554337
3-[(3,3-dimethylazetidin-1-yl)methyl]piperidine
CID 79678705
1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolidine
CID 58880458
6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride
CID 120853474
4-fluoro-4-methyl-1-(piperidin-3-ylmethyl)piperidine
CID 115028862
4-tert-butyl-1-[[(3R)-piperidin-3-yl]methyl]piperidine;ethane
CID 166490138
1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
CID 86311653
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]piperidine
CID 79187862
N,N-dimethyl-1-[1-(piperidin-3-ylmethyl)piperidin-4-yl]methanamine;hydrochloride
CID 120847679
1-(piperidin-3-ylmethyl)pyrrolidin-3-one;hydrochloride
CID 115031072
4-(dimethoxymethyl)-1-(piperidin-3-ylmethyl)piperidine
CID 174255823

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane?
The IUPAC name of 5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane (CID 130659365) is 5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane.
What is the SMILES notation for 5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane?
The canonical SMILES for 5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane is C1CNC[C@@H](CN2CCSSCC2)C1.
What is the InChIKey of 5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane?
The InChIKey is PBQUZXVPCAOHQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H20N2S2/c1-2-10(8-11-3-1)9-12-4-6-13-14-7-5-12/h10-11H,1-9H2/t10-/m0/s1.
What are the key properties of 5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane?
5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane has a molecular weight of 232.42 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-piperidin-3-yl]methyl]-1,2,5-dithiazepane is sourced from PubChem (CID 130659365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).