(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one

C12H15NO3S — CID 100981524

IUPAC(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C12H15NO3S/c14-11-5-2-1-4-9(11)10(8-13(15)16)12-6-3-7-17-12/h3,6-7,9-10H,1-2,4-5,8H2/t9-,10-/m0/s1
InChIKeyIXTLLOSYBIWABX-UWVGGRQHSA-N
MW253.32 g/mol
LogP2.87
Rot. Bonds4

About (2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one

(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one (PubChem CID 100981524) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
PubChem CID100981524
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C12H15NO3S/c14-11-5-2-1-4-9(11)10(8-13(15)16)12-6-3-7-17-12/h3,6-7,9-10H,1-2,4-5,8H2/t9-,10-/m0/s1
InChIKeyIXTLLOSYBIWABX-UWVGGRQHSA-N
XLogP2.87
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.87
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

2-(2-Nitro-1-thiophen-2-ylethyl)cyclohexan-1-one
CID 85340814
(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
CID 10944945
(3R)-2,2-dimethyl-4-nitro-3-thiophen-2-ylbutanal
CID 11322125
(3S)-3-[(1R)-2-nitro-1-phenylethyl]thian-4-one
CID 11499950
(3R)-3-[(1S)-2-nitro-1-phenylethyl]thian-4-one
CID 11623119
3-(2-Nitro-1-thiophen-2-ylethyl)pentane-2,4-dione
CID 23237955
(2S)-2-fluoro-2-[(1S)-2-nitro-1-phenylethyl]-1-thiophen-2-ylbutane-1,3-dione
CID 142751396
(2S)-2-fluoro-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1-phenylbutane-1,3-dione
CID 142751398
trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
CID 10893918
(2R,3R)-2-methyl-4-nitro-3-thiophen-2-ylbutanal
CID 11586543
(2S,3S)-2-methyl-4-nitro-3-thiophen-2-ylbutanal
CID 16733559
(4R)-5-nitro-4-thiophen-2-ylpentan-2-one
CID 46201463

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one (CID 100981524) is (2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@H](C[N+](=O)[O-])c1cccs1.
What is the InChIKey of (2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one?
The InChIKey is IXTLLOSYBIWABX-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-11-5-2-1-4-9(11)10(8-13(15)16)12-6-3-7-17-12/h3,6-7,9-10H,1-2,4-5,8H2/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one?
(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one has a molecular weight of 253.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one is sourced from PubChem (CID 100981524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).