3-methoxypropyl-[(3S)-thiolan-3-yl]azanium

C8H18NOS+ — CID 2247129

IUPAC3-methoxypropyl-[(3S)-thiolan-3-yl]azanium
SMILESCOCCC[NH2+][C@H]1CCSC1
InChIInChI=1S/C8H17NOS/c1-10-5-2-4-9-8-3-6-11-7-8/h8-9H,2-7H2,1H3/p+1/t8-/m0/s1
InChIKeyOIUKTWGBQCQARI-QMMMGPOBSA-O
MW176.30 g/mol
LogP0.09
Rot. Bonds5

About 3-methoxypropyl-[(3S)-thiolan-3-yl]azanium

3-methoxypropyl-[(3S)-thiolan-3-yl]azanium (PubChem CID 2247129) has the molecular formula C8H18NOS+ and a molecular weight of 176.30 g/mol. Its IUPAC name is 3-methoxypropyl-[(3S)-thiolan-3-yl]azanium.

Molecular Properties

Compound Name3-methoxypropyl-[(3S)-thiolan-3-yl]azanium
PubChem CID2247129
Molecular FormulaC8H18NOS+
Molecular Weight176.30 g/mol
Exact Mass176.11
IUPAC Name3-methoxypropyl-[(3S)-thiolan-3-yl]azanium
SMILESCOCCC[NH2+][C@H]1CCSC1
InChIInChI=1S/C8H17NOS/c1-10-5-2-4-9-8-3-6-11-7-8/h8-9H,2-7H2,1H3/p+1/t8-/m0/s1
InChIKeyOIUKTWGBQCQARI-QMMMGPOBSA-O
XLogP0.09
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl-[(3S)-thiolan-3-yl]azanium?
The IUPAC name of 3-methoxypropyl-[(3S)-thiolan-3-yl]azanium (CID 2247129) is 3-methoxypropyl-[(3S)-thiolan-3-yl]azanium.
What is the SMILES notation for 3-methoxypropyl-[(3S)-thiolan-3-yl]azanium?
The canonical SMILES for 3-methoxypropyl-[(3S)-thiolan-3-yl]azanium is COCCC[NH2+][C@H]1CCSC1.
What is the InChIKey of 3-methoxypropyl-[(3S)-thiolan-3-yl]azanium?
The InChIKey is OIUKTWGBQCQARI-QMMMGPOBSA-O. The full InChI is InChI=1S/C8H17NOS/c1-10-5-2-4-9-8-3-6-11-7-8/h8-9H,2-7H2,1H3/p+1/t8-/m0/s1.
What are the key properties of 3-methoxypropyl-[(3S)-thiolan-3-yl]azanium?
3-methoxypropyl-[(3S)-thiolan-3-yl]azanium has a molecular weight of 176.30 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl-[(3S)-thiolan-3-yl]azanium is sourced from PubChem (CID 2247129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).