2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium

C9H22NOS+ — CID 170077557

IUPAC2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium
SMILESCOCCCSCC[N+](C)(C)C
InChIInChI=1S/C9H22NOS/c1-10(2,3)6-9-12-8-5-7-11-4/h5-9H2,1-4H3/q+1
InChIKeyAXPWLBVLQAHTCR-UHFFFAOYSA-N
MW192.35 g/mol
LogP1.46
Rot. Bonds7

About 2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium

2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium (PubChem CID 170077557) has the molecular formula C9H22NOS+ and a molecular weight of 192.35 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium
PubChem CID170077557
Molecular FormulaC9H22NOS+
Molecular Weight192.35 g/mol
Exact Mass192.14
IUPAC Name2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium
SMILESCOCCCSCC[N+](C)(C)C
InChIInChI=1S/C9H22NOS/c1-10(2,3)6-9-12-8-5-7-11-4/h5-9H2,1-4H3/q+1
InChIKeyAXPWLBVLQAHTCR-UHFFFAOYSA-N
XLogP1.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methane;3-methoxypropyl(trimethyl)azanium
CID 159181056
4-(3-methoxypropylsulfanyl)butan-1-amine
CID 63856674
2-methoxyethyl(trimethyl)azanium chloride
CID 23352174
3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029
6-(3-methoxypropylsulfanyl)hexan-2-one
CID 63855950
4-(3-methoxypropylsulfanyl)-N-propylbutan-1-amine
CID 63857799
4-(3-methoxypropylsulfanyl)-2,2-dimethylbutan-1-amine
CID 65249124
1-methoxy-3-(3-methoxypropylsulfanyl)propan-2-ol
CID 63930065
6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714500
2-methoxyethyl(trimethyl)azanium tetrafluoroborate
CID 87222095
2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88727317
3-ethoxy-N-[2-(3-methoxypropylsulfanyl)ethyl]propan-1-amine
CID 63856708

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium?
The IUPAC name of 2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium (CID 170077557) is 2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium is COCCCSCC[N+](C)(C)C.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium?
The InChIKey is AXPWLBVLQAHTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NOS/c1-10(2,3)6-9-12-8-5-7-11-4/h5-9H2,1-4H3/q+1.
What are the key properties of 2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium?
2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium has a molecular weight of 192.35 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)ethyl-trimethylazanium is sourced from PubChem (CID 170077557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).