2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine

C8H12N2O3S — CID 3008583

IUPAC2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine
SMILESNCCSC(C[N+](=O)[O-])c1ccco1
InChIInChI=1S/C8H12N2O3S/c9-3-5-14-8(6-10(11)12)7-2-1-4-13-7/h1-2,4,8H,3,5-6,9H2
InChIKeyGNCOJMNKQRHHFC-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.29
Rot. Bonds6

About 2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine

2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine (PubChem CID 3008583) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine
PubChem CID3008583
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine
SMILESNCCSC(C[N+](=O)[O-])c1ccco1
InChIInChI=1S/C8H12N2O3S/c9-3-5-14-8(6-10(11)12)7-2-1-4-13-7/h1-2,4,8H,3,5-6,9H2
InChIKeyGNCOJMNKQRHHFC-UHFFFAOYSA-N
XLogP1.29
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine?
The IUPAC name of 2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine (CID 3008583) is 2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine.
What is the SMILES notation for 2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine?
The canonical SMILES for 2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine is NCCSC(C[N+](=O)[O-])c1ccco1.
What is the InChIKey of 2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine?
The InChIKey is GNCOJMNKQRHHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c9-3-5-14-8(6-10(11)12)7-2-1-4-13-7/h1-2,4,8H,3,5-6,9H2.
What are the key properties of 2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine?
2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine has a molecular weight of 216.26 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-yl)-2-nitroethyl]sulfanylethanamine is sourced from PubChem (CID 3008583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).