2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine

C9H14N2O2S2 — CID 3008580

IUPAC2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine
SMILESCC(C(SCCN)c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C9H14N2O2S2/c1-7(11(12)13)9(15-6-4-10)8-3-2-5-14-8/h2-3,5,7,9H,4,6,10H2,1H3
InChIKeyHYTCXKRHMRWOIE-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.15
Rot. Bonds6

About 2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine

2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine (PubChem CID 3008580) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine.

Molecular Properties

Compound Name2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine
PubChem CID3008580
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine
SMILESCC(C(SCCN)c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C9H14N2O2S2/c1-7(11(12)13)9(15-6-4-10)8-3-2-5-14-8/h2-3,5,7,9H,4,6,10H2,1H3
InChIKeyHYTCXKRHMRWOIE-UHFFFAOYSA-N
XLogP2.15
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.15
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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Related Compounds

1-(Thiophen-2-yl)propan-2-amine hydrochloride
CID 12280954
2-(2-Aminopropyl)thiophene
CID 6484133
Thiophene, 2-(2-nitroethyl)-
CID 11105610
1-(Methylsulfanyl)-3-(thiophen-2-yl)propan-2-amine
CID 62693823
2-[(2R)-1-nitrobutan-2-yl]thiophene
CID 11423996
2-(2-Nitropropyl)thiophene
CID 14451950
N-methoxy-2-nitro-1-thiophen-2-ylethanamine
CID 21939681
3-(Thiophen-2-ylmethyl)propane-1,3-di-amine
CID 67947462
2-[2-[[Methyl(propan-2-yl)sulfamoyl]amino]ethyl]thiophene
CID 45897898
2-[1-(5-Ethyl-2-thienyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008579
2-[1-(5-Chloro-2-thienyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008581
2-(1-Nitropent-4-en-2-yl)thiophene
CID 11008886

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine?
The IUPAC name of 2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine (CID 3008580) is 2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine.
What is the SMILES notation for 2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine?
The canonical SMILES for 2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine is CC(C(SCCN)c1cccs1)[N+](=O)[O-].
What is the InChIKey of 2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine?
The InChIKey is HYTCXKRHMRWOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-7(11(12)13)9(15-6-4-10)8-3-2-5-14-8/h2-3,5,7,9H,4,6,10H2,1H3.
What are the key properties of 2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine?
2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine has a molecular weight of 246.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-1-thiophen-2-ylpropyl)sulfanylethanamine is sourced from PubChem (CID 3008580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).