2-(3-nitro-4-thiophen-2-ylbutyl)thiophene

C12H13NO2S2 — CID 10880067

IUPAC2-(3-nitro-4-thiophen-2-ylbutyl)thiophene
SMILESO=[N+]([O-])C(CCc1cccs1)Cc1cccs1
InChIInChI=1S/C12H13NO2S2/c14-13(15)10(9-12-4-2-8-17-12)5-6-11-3-1-7-16-11/h1-4,7-8,10H,5-6,9H2
InChIKeyITCFCSMYEZYYJK-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.63
Rot. Bonds6

About 2-(3-nitro-4-thiophen-2-ylbutyl)thiophene

2-(3-nitro-4-thiophen-2-ylbutyl)thiophene (PubChem CID 10880067) has the molecular formula C12H13NO2S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-(3-nitro-4-thiophen-2-ylbutyl)thiophene.

Molecular Properties

Compound Name2-(3-nitro-4-thiophen-2-ylbutyl)thiophene
PubChem CID10880067
Molecular FormulaC12H13NO2S2
Molecular Weight267.37 g/mol
Exact Mass267.04
IUPAC Name2-(3-nitro-4-thiophen-2-ylbutyl)thiophene
SMILESO=[N+]([O-])C(CCc1cccs1)Cc1cccs1
InChIInChI=1S/C12H13NO2S2/c14-13(15)10(9-12-4-2-8-17-12)5-6-11-3-1-7-16-11/h1-4,7-8,10H,5-6,9H2
InChIKeyITCFCSMYEZYYJK-UHFFFAOYSA-N
XLogP3.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
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CID 15518933
2-(2-Nitropropyl)thiophene
CID 14451950
2-[1-(5-Ethyl-2-thienyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008579
2-[2-Nitro-1-(2-thienyl)propyl]sulfanylethanamine
CID 3008580
2-(2-Nitrocyclohexyl)thiophene
CID 15893520
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
2-Nitroterthiophene
CID 129694776
2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene
CID 134985423

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-thiophen-2-ylbutyl)thiophene?
The IUPAC name of 2-(3-nitro-4-thiophen-2-ylbutyl)thiophene (CID 10880067) is 2-(3-nitro-4-thiophen-2-ylbutyl)thiophene.
What is the SMILES notation for 2-(3-nitro-4-thiophen-2-ylbutyl)thiophene?
The canonical SMILES for 2-(3-nitro-4-thiophen-2-ylbutyl)thiophene is O=[N+]([O-])C(CCc1cccs1)Cc1cccs1.
What is the InChIKey of 2-(3-nitro-4-thiophen-2-ylbutyl)thiophene?
The InChIKey is ITCFCSMYEZYYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c14-13(15)10(9-12-4-2-8-17-12)5-6-11-3-1-7-16-11/h1-4,7-8,10H,5-6,9H2.
What are the key properties of 2-(3-nitro-4-thiophen-2-ylbutyl)thiophene?
2-(3-nitro-4-thiophen-2-ylbutyl)thiophene has a molecular weight of 267.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-thiophen-2-ylbutyl)thiophene is sourced from PubChem (CID 10880067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).