bis(N-methylthiolan-3-amine);oxalic acid

C12H24N2O4S2 — CID 72716278

IUPACbis(N-methylthiolan-3-amine);oxalic acid
SMILESCNC1CCSC1.CNC1CCSC1.O=C(O)C(=O)O
InChIInChI=1S/2C5H11NS.C2H2O4/c2*1-6-5-2-3-7-4-5;3-1(4)2(5)6/h2*5-6H,2-4H2,1H3;(H,3,4)(H,5,6)
InChIKeyWQPLQEAGBAKPLU-UHFFFAOYSA-N
MW324.47 g/mol
LogP0.58
Rot. Bonds2

About bis(N-methylthiolan-3-amine);oxalic acid

bis(N-methylthiolan-3-amine);oxalic acid (PubChem CID 72716278) has the molecular formula C12H24N2O4S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is bis(N-methylthiolan-3-amine);oxalic acid.

Molecular Properties

Compound Namebis(N-methylthiolan-3-amine);oxalic acid
PubChem CID72716278
Molecular FormulaC12H24N2O4S2
Molecular Weight324.47 g/mol
Exact Mass324.12
IUPAC Namebis(N-methylthiolan-3-amine);oxalic acid
SMILESCNC1CCSC1.CNC1CCSC1.O=C(O)C(=O)O
InChIInChI=1S/2C5H11NS.C2H2O4/c2*1-6-5-2-3-7-4-5;3-1(4)2(5)6/h2*5-6H,2-4H2,1H3;(H,3,4)(H,5,6)
InChIKeyWQPLQEAGBAKPLU-UHFFFAOYSA-N
XLogP0.58
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methylthian-3-amine;hydrochloride
CID 86811695
3-(thiolan-3-ylamino)propanoic acid
CID 43139948
2-cyclopropyl-N-(thiolan-3-yl)propanamide
CID 127000268
2-fluoro-2-methyl-N-(thiolan-3-yl)propanamide
CID 130165186
2-bromo-2-methyl-N-(thiolan-3-yl)propanamide
CID 103062720
1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 103064370
4-(thiolan-3-ylamino)pentanoic acid
CID 103062625
N,2,2-trimethyl-3-(thiolan-3-ylamino)propanamide
CID 104530421
1,1-diethyl-3-(thiolan-3-yl)urea
CID 103698014
2-(thiolan-3-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103062497
tert-butyl N-[(3S)-thiolan-3-yl]carbamate
CID 15148694
2-fluoro-3-methyl-N-(thiolan-3-yl)butanamide
CID 130694647

Frequently Asked Questions

What is the IUPAC name of bis(N-methylthiolan-3-amine);oxalic acid?
The IUPAC name of bis(N-methylthiolan-3-amine);oxalic acid (CID 72716278) is bis(N-methylthiolan-3-amine);oxalic acid.
What is the SMILES notation for bis(N-methylthiolan-3-amine);oxalic acid?
The canonical SMILES for bis(N-methylthiolan-3-amine);oxalic acid is CNC1CCSC1.CNC1CCSC1.O=C(O)C(=O)O.
What is the InChIKey of bis(N-methylthiolan-3-amine);oxalic acid?
The InChIKey is WQPLQEAGBAKPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H11NS.C2H2O4/c2*1-6-5-2-3-7-4-5;3-1(4)2(5)6/h2*5-6H,2-4H2,1H3;(H,3,4)(H,5,6).
What are the key properties of bis(N-methylthiolan-3-amine);oxalic acid?
bis(N-methylthiolan-3-amine);oxalic acid has a molecular weight of 324.47 g/mol, XLogP of 0.58, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-methylthiolan-3-amine);oxalic acid is sourced from PubChem (CID 72716278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).