(2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole

C13H12N2O2S2 — CID 10541695

IUPAC(2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
SMILESCN1[C@H](c2cccs2)C=C([N+](=O)[O-])[C@H]1c1cccs1
InChIInChI=1S/C13H12N2O2S2/c1-14-9(11-4-2-6-18-11)8-10(15(16)17)13(14)12-5-3-7-19-12/h2-9,13H,1H3/t9-,13-/m0/s1
InChIKeyPFWZGTSVKXEYMY-ZANVPECISA-N
MW292.39 g/mol
LogP3.70
Rot. Bonds3

About (2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole

(2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole (PubChem CID 10541695) has the molecular formula C13H12N2O2S2 and a molecular weight of 292.39 g/mol. Its IUPAC name is (2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
PubChem CID10541695
Molecular FormulaC13H12N2O2S2
Molecular Weight292.39 g/mol
Exact Mass292.03
IUPAC Name(2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
SMILESCN1[C@H](c2cccs2)C=C([N+](=O)[O-])[C@H]1c1cccs1
InChIInChI=1S/C13H12N2O2S2/c1-14-9(11-4-2-6-18-11)8-10(15(16)17)13(14)12-5-3-7-19-12/h2-9,13H,1H3/t9-,13-/m0/s1
InChIKeyPFWZGTSVKXEYMY-ZANVPECISA-N
XLogP3.70
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.70
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'}

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Related Compounds

2-(2-Thienyl)-4a,5,6,7,8,8a-hexahydroquinoxaline 1,4-dioxide
CID 2966381
1-[(E)-2-(5-nitrothiophen-2-yl)-1-thiophen-2-ylethenyl]piperidine
CID 637276
1-[(Z)-2-(5-nitro-2-thienyl)-1-(2-thienyl)vinyl]piperidine
CID 643742
1-[[5-[(E)-2-nitroprop-1-enyl]thiophen-2-yl]methyl]pyrrolidine
CID 18940433
2-methyl-3,4-bis(thiophen-2-ylmethyl)-2H-1,3-thiazole
CID 53701375
1-[[5-(2-Nitroprop-1-enyl)thiophen-2-yl]methyl]pyrrolidine
CID 67753897
5,6-dinitro-4,7-dithiophen-2-yl-2H-[1,2,5]thiadiazolo[2,3-a]pyridine
CID 90032154
2-nitroso-N-propan-2-yl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 90949522
3-(5-methylthiophen-2-yl)-2-(thiophen-2-ylmethyl)-3H-1,2-oxazol-5-amine
CID 141063413
(4aR,8aR)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
CID 7472920
(4aS,8aR)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
CID 7472921
(4aR,8aS)-4-oxido-3-thiophen-2-yl-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
CID 7472922

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole?
The IUPAC name of (2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole (CID 10541695) is (2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole.
What is the SMILES notation for (2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole?
The canonical SMILES for (2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole is CN1[C@H](c2cccs2)C=C([N+](=O)[O-])[C@H]1c1cccs1.
What is the InChIKey of (2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole?
The InChIKey is PFWZGTSVKXEYMY-ZANVPECISA-N. The full InChI is InChI=1S/C13H12N2O2S2/c1-14-9(11-4-2-6-18-11)8-10(15(16)17)13(14)12-5-3-7-19-12/h2-9,13H,1H3/t9-,13-/m0/s1.
What are the key properties of (2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole?
(2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole has a molecular weight of 292.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole is sourced from PubChem (CID 10541695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).