[3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone

C15H28N2OS — CID 168813793

IUPAC[3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone
SMILESNCCCCCCC1CCN(C(=O)C2CCCS2)C1
InChIInChI=1S/C15H28N2OS/c16-9-4-2-1-3-6-13-8-10-17(12-13)15(18)14-7-5-11-19-14/h13-14H,1-12,16H2
InChIKeyOXWVZIXYVONPJP-UHFFFAOYSA-N
MW284.47 g/mol
LogP2.64
Rot. Bonds7

About [3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone

[3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone (PubChem CID 168813793) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is [3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name[3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone
PubChem CID168813793
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name[3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone
SMILESNCCCCCCC1CCN(C(=O)C2CCCS2)C1
InChIInChI=1S/C15H28N2OS/c16-9-4-2-1-3-6-13-8-10-17(12-13)15(18)14-7-5-11-19-14/h13-14H,1-12,16H2
InChIKeyOXWVZIXYVONPJP-UHFFFAOYSA-N
XLogP2.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595887
[4-(2-aminoethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80595049
[4-(aminomethyl)piperidin-1-yl]-(thiolan-2-yl)methanone;hydrochloride
CID 119423169
[3-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595802
[3-(5-aminopentyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 168813787
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone
CID 80553846
(4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone
CID 114683554
(3-bromopiperidin-1-yl)-(thiolan-2-yl)methanone
CID 80661060
[3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone
CID 130531474
(3-fluoroazetidin-1-yl)-(thiolan-2-yl)methanone
CID 130626212
[3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 168813920
[3-(1-aminocyclopropyl)azetidin-1-yl]-(thiolan-2-yl)methanone
CID 166265757

Frequently Asked Questions

What is the IUPAC name of [3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone?
The IUPAC name of [3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone (CID 168813793) is [3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone.
What is the SMILES notation for [3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone?
The canonical SMILES for [3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone is NCCCCCCC1CCN(C(=O)C2CCCS2)C1.
What is the InChIKey of [3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone?
The InChIKey is OXWVZIXYVONPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c16-9-4-2-1-3-6-13-8-10-17(12-13)15(18)14-7-5-11-19-14/h13-14H,1-12,16H2.
What are the key properties of [3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone?
[3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone has a molecular weight of 284.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-aminohexyl)pyrrolidin-1-yl]-(thiolan-2-yl)methanone is sourced from PubChem (CID 168813793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).