[(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium

C10H22N2O2S+2 — CID 7065595

IUPAC[(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium
SMILESCOC(=O)CCCC[C@H]1SC[C@@H]([NH3+])[C@H]1[NH3+]
InChIInChI=1S/C10H20N2O2S/c1-14-9(13)5-3-2-4-8-10(12)7(11)6-15-8/h7-8,10H,2-6,11-12H2,1H3/p+2/t7-,8-,10-/m1/s1
InChIKeyHYUWFANHZQTGBO-NQMVMOMDSA-P
MW234.36 g/mol
LogP-0.94
Rot. Bonds5

About [(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium

[(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium (PubChem CID 7065595) has the molecular formula C10H22N2O2S+2 and a molecular weight of 234.36 g/mol. Its IUPAC name is [(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium.

Molecular Properties

Compound Name[(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium
PubChem CID7065595
Molecular FormulaC10H22N2O2S+2
Molecular Weight234.36 g/mol
Exact Mass234.14
IUPAC Name[(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium
SMILESCOC(=O)CCCC[C@H]1SC[C@@H]([NH3+])[C@H]1[NH3+]
InChIInChI=1S/C10H20N2O2S/c1-14-9(13)5-3-2-4-8-10(12)7(11)6-15-8/h7-8,10H,2-6,11-12H2,1H3/p+2/t7-,8-,10-/m1/s1
InChIKeyHYUWFANHZQTGBO-NQMVMOMDSA-P
XLogP-0.94
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium with MolForge

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Related Compounds

methyl 8-[(2R,3R)-3-octylthiiran-2-yl]octanoate
CID 13286960
methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate
CID 170848338
methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate
CID 146764067
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
methyl 3-[(2R)-thiiran-2-yl]propanoate
CID 101021793
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate
CID 170849229
methyl 6-(oxiran-2-yl)hexanoate
CID 71401806

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium?
The IUPAC name of [(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium (CID 7065595) is [(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium.
What is the SMILES notation for [(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium?
The canonical SMILES for [(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium is COC(=O)CCCC[C@H]1SC[C@@H]([NH3+])[C@H]1[NH3+].
What is the InChIKey of [(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium?
The InChIKey is HYUWFANHZQTGBO-NQMVMOMDSA-P. The full InChI is InChI=1S/C10H20N2O2S/c1-14-9(13)5-3-2-4-8-10(12)7(11)6-15-8/h7-8,10H,2-6,11-12H2,1H3/p+2/t7-,8-,10-/m1/s1.
What are the key properties of [(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium?
[(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium has a molecular weight of 234.36 g/mol, XLogP of -0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium is sourced from PubChem (CID 7065595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).