2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine

C10H16N2O2S2 — CID 3008579

IUPAC2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine
SMILESCCc1ccc(C(C[N+](=O)[O-])SCCN)s1
InChIInChI=1S/C10H16N2O2S2/c1-2-8-3-4-9(16-8)10(7-12(13)14)15-6-5-11/h3-4,10H,2,5-7,11H2,1H3
InChIKeyVXSUBAWYLROBDU-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.32
Rot. Bonds7

About 2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine

2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine (PubChem CID 3008579) has the molecular formula C10H16N2O2S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine
PubChem CID3008579
Molecular FormulaC10H16N2O2S2
Molecular Weight260.38 g/mol
Exact Mass260.07
IUPAC Name2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine
SMILESCCc1ccc(C(C[N+](=O)[O-])SCCN)s1
InChIInChI=1S/C10H16N2O2S2/c1-2-8-3-4-9(16-8)10(7-12(13)14)15-6-5-11/h3-4,10H,2,5-7,11H2,1H3
InChIKeyVXSUBAWYLROBDU-UHFFFAOYSA-N
XLogP2.32
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.32
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

Thiophene, 2-(2-nitroethyl)-
CID 11105610
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
2-[2-Nitro-1-(2-thienyl)propyl]sulfanylethanamine
CID 3008580
2-[1-(5-Chloro-2-thienyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008581
2-(1-Nitropent-4-en-2-yl)thiophene
CID 11008886
2-(1-Nitrobutan-2-yl)thiophene
CID 11401189
2-[(2S)-1-nitrobutan-2-yl]thiophene
CID 16056424
N-(2-nitro-1-thiophen-2-ylethyl)hydroxylamine
CID 134926714
2-(2-Nitrobutyl)thiophene
CID 166440520
2-[(E)-1-nitropent-3-en-2-yl]thiophene
CID 102232606

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine?
The IUPAC name of 2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine (CID 3008579) is 2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine.
What is the SMILES notation for 2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine?
The canonical SMILES for 2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine is CCc1ccc(C(C[N+](=O)[O-])SCCN)s1.
What is the InChIKey of 2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine?
The InChIKey is VXSUBAWYLROBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S2/c1-2-8-3-4-9(16-8)10(7-12(13)14)15-6-5-11/h3-4,10H,2,5-7,11H2,1H3.
What are the key properties of 2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine?
2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine has a molecular weight of 260.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-ethylthiophen-2-yl)-2-nitroethyl]sulfanylethanamine is sourced from PubChem (CID 3008579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).