2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene

C10H11NO2S3 — CID 11425798

IUPAC2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene
SMILESCSC(=C/C(=C\c1cccs1)[N+](=O)[O-])SC
InChIInChI=1S/C10H11NO2S3/c1-14-10(15-2)7-8(11(12)13)6-9-4-3-5-16-9/h3-7H,1-2H3/b8-6+
InChIKeyABGOSEUUVJIPGR-SOFGYWHQSA-N
MW273.40 g/mol
LogP3.93
Rot. Bonds5

About 2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene

2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene (PubChem CID 11425798) has the molecular formula C10H11NO2S3 and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene.

Molecular Properties

Compound Name2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene
PubChem CID11425798
Molecular FormulaC10H11NO2S3
Molecular Weight273.40 g/mol
Exact Mass273.00
IUPAC Name2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene
SMILESCSC(=C/C(=C\c1cccs1)[N+](=O)[O-])SC
InChIInChI=1S/C10H11NO2S3/c1-14-10(15-2)7-8(11(12)13)6-9-4-3-5-16-9/h3-7H,1-2H3/b8-6+
InChIKeyABGOSEUUVJIPGR-SOFGYWHQSA-N
XLogP3.93
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene?
The IUPAC name of 2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene (CID 11425798) is 2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene.
What is the SMILES notation for 2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene?
The canonical SMILES for 2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene is CSC(=C/C(=C\c1cccs1)[N+](=O)[O-])SC.
What is the InChIKey of 2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene?
The InChIKey is ABGOSEUUVJIPGR-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H11NO2S3/c1-14-10(15-2)7-8(11(12)13)6-9-4-3-5-16-9/h3-7H,1-2H3/b8-6+.
What are the key properties of 2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene?
2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene has a molecular weight of 273.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene is sourced from PubChem (CID 11425798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).