(3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride

C9H17ClN2OS2 — CID 119483072

IUPAC(3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride
SMILESCl.NC1CCN(C(=O)C2CSCCS2)C1
InChIInChI=1S/C9H16N2OS2.ClH/c10-7-1-2-11(5-7)9(12)8-6-13-3-4-14-8;/h7-8H,1-6,10H2;1H
InChIKeyVGHYICHLIQWUGX-UHFFFAOYSA-N
MW268.83 g/mol
LogP0.82
Rot. Bonds1

About (3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride

(3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride (PubChem CID 119483072) has the molecular formula C9H17ClN2OS2 and a molecular weight of 268.83 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride
PubChem CID119483072
Molecular FormulaC9H17ClN2OS2
Molecular Weight268.83 g/mol
Exact Mass268.05
IUPAC Name(3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride
SMILESCl.NC1CCN(C(=O)C2CSCCS2)C1
InChIInChI=1S/C9H16N2OS2.ClH/c10-7-1-2-11(5-7)9(12)8-6-13-3-4-14-8;/h7-8H,1-6,10H2;1H
InChIKeyVGHYICHLIQWUGX-UHFFFAOYSA-N
XLogP0.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride?
The IUPAC name of (3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride (CID 119483072) is (3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride is Cl.NC1CCN(C(=O)C2CSCCS2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride?
The InChIKey is VGHYICHLIQWUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS2.ClH/c10-7-1-2-11(5-7)9(12)8-6-13-3-4-14-8;/h7-8H,1-6,10H2;1H.
What are the key properties of (3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride?
(3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride has a molecular weight of 268.83 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-(1,4-dithian-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119483072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).