2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium

C9H14NO3S+ — CID 7195083

IUPAC2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium
SMILESCOC(=O)c1ccc(CSCC[NH3+])o1
InChIInChI=1S/C9H13NO3S/c1-12-9(11)8-3-2-7(13-8)6-14-5-4-10/h2-3H,4-6,10H2,1H3/p+1
InChIKeyQWULQPRQZMFWSE-UHFFFAOYSA-O
MW216.28 g/mol
LogP0.54
Rot. Bonds5

About 2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium

2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium (PubChem CID 7195083) has the molecular formula C9H14NO3S+ and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium.

Molecular Properties

Compound Name2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium
PubChem CID7195083
Molecular FormulaC9H14NO3S+
Molecular Weight216.28 g/mol
Exact Mass216.07
IUPAC Name2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium
SMILESCOC(=O)c1ccc(CSCC[NH3+])o1
InChIInChI=1S/C9H13NO3S/c1-12-9(11)8-3-2-7(13-8)6-14-5-4-10/h2-3H,4-6,10H2,1H3/p+1
InChIKeyQWULQPRQZMFWSE-UHFFFAOYSA-O
XLogP0.54
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium?
The IUPAC name of 2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium (CID 7195083) is 2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium.
What is the SMILES notation for 2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium?
The canonical SMILES for 2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium is COC(=O)c1ccc(CSCC[NH3+])o1.
What is the InChIKey of 2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium?
The InChIKey is QWULQPRQZMFWSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13NO3S/c1-12-9(11)8-3-2-7(13-8)6-14-5-4-10/h2-3H,4-6,10H2,1H3/p+1.
What are the key properties of 2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium?
2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium has a molecular weight of 216.28 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium is sourced from PubChem (CID 7195083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).