2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene

C10H11NO2S — CID 134985423

IUPAC2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene
SMILESO=[N+]([O-])[C@H]1CC=CC[C@@H]1c1cccs1
InChIInChI=1S/C10H11NO2S/c12-11(13)9-5-2-1-4-8(9)10-6-3-7-14-10/h1-3,6-9H,4-5H2/t8-,9-/m0/s1
InChIKeyZCYYRJOMRLGRNL-IUCAKERBSA-N
MW209.27 g/mol
LogP2.83
Rot. Bonds2

About 2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene

2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene (PubChem CID 134985423) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene.

Molecular Properties

Compound Name2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene
PubChem CID134985423
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene
SMILESO=[N+]([O-])[C@H]1CC=CC[C@@H]1c1cccs1
InChIInChI=1S/C10H11NO2S/c12-11(13)9-5-2-1-4-8(9)10-6-3-7-14-10/h1-3,6-9H,4-5H2/t8-,9-/m0/s1
InChIKeyZCYYRJOMRLGRNL-IUCAKERBSA-N
XLogP2.83
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 14451950
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CID 3008580
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CID 15893520
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CID 11008886
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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene?
The IUPAC name of 2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene (CID 134985423) is 2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene.
What is the SMILES notation for 2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene?
The canonical SMILES for 2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene is O=[N+]([O-])[C@H]1CC=CC[C@@H]1c1cccs1.
What is the InChIKey of 2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene?
The InChIKey is ZCYYRJOMRLGRNL-IUCAKERBSA-N. The full InChI is InChI=1S/C10H11NO2S/c12-11(13)9-5-2-1-4-8(9)10-6-3-7-14-10/h1-3,6-9H,4-5H2/t8-,9-/m0/s1.
What are the key properties of 2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene?
2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene has a molecular weight of 209.27 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene is sourced from PubChem (CID 134985423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).