3-nitro-2,6-dithiophen-2-yl-2H-thiopyran

C13H9NO2S3 — CID 15518933

IUPAC3-nitro-2,6-dithiophen-2-yl-2H-thiopyran
SMILESO=[N+]([O-])C1=CC=C(c2cccs2)SC1c1cccs1
InChIInChI=1S/C13H9NO2S3/c15-14(16)9-5-6-11(10-3-1-7-17-10)19-13(9)12-4-2-8-18-12/h1-8,13H
InChIKeyWWQYMFGECHKLFC-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.80
Rot. Bonds3

About 3-nitro-2,6-dithiophen-2-yl-2H-thiopyran

3-nitro-2,6-dithiophen-2-yl-2H-thiopyran (PubChem CID 15518933) has the molecular formula C13H9NO2S3 and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-nitro-2,6-dithiophen-2-yl-2H-thiopyran.

Molecular Properties

Compound Name3-nitro-2,6-dithiophen-2-yl-2H-thiopyran
PubChem CID15518933
Molecular FormulaC13H9NO2S3
Molecular Weight307.42 g/mol
Exact Mass306.98
IUPAC Name3-nitro-2,6-dithiophen-2-yl-2H-thiopyran
SMILESO=[N+]([O-])C1=CC=C(c2cccs2)SC1c1cccs1
InChIInChI=1S/C13H9NO2S3/c15-14(16)9-5-6-11(10-3-1-7-17-10)19-13(9)12-4-2-8-18-12/h1-8,13H
InChIKeyWWQYMFGECHKLFC-UHFFFAOYSA-N
XLogP4.80
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.80
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

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CID 1550853
2-(2-Nitro-1-propen-1-yl)thiophene
CID 238234
Thiophene, 2-(2-nitro-1-propenyl)-, (Z)-
CID 708806
2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene
CID 5469833
3-Nitro-2-phenyl-6-(2-thienyl)-2h-thiopyran
CID 15518929
3-Nitro-2,2'-bithiophene
CID 12515491
Thienylnitroethylene
CID 23057404
2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene
CID 11425798
Thienylnitropropylene
CID 129788162
2-[(1Z,3Z)-2,3-dinitro-4-(2-thienyl)buta-1,3-dienyl]thiophene
CID 5907480
2-(2-Nitro-1-phenylsulfanylethyl)thiophene
CID 102479944
2-(2-Nitro-1-prop-2-enylsulfanylethyl)thiophene
CID 9837502

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2,6-dithiophen-2-yl-2H-thiopyran?
The IUPAC name of 3-nitro-2,6-dithiophen-2-yl-2H-thiopyran (CID 15518933) is 3-nitro-2,6-dithiophen-2-yl-2H-thiopyran.
What is the SMILES notation for 3-nitro-2,6-dithiophen-2-yl-2H-thiopyran?
The canonical SMILES for 3-nitro-2,6-dithiophen-2-yl-2H-thiopyran is O=[N+]([O-])C1=CC=C(c2cccs2)SC1c1cccs1.
What is the InChIKey of 3-nitro-2,6-dithiophen-2-yl-2H-thiopyran?
The InChIKey is WWQYMFGECHKLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S3/c15-14(16)9-5-6-11(10-3-1-7-17-10)19-13(9)12-4-2-8-18-12/h1-8,13H.
What are the key properties of 3-nitro-2,6-dithiophen-2-yl-2H-thiopyran?
3-nitro-2,6-dithiophen-2-yl-2H-thiopyran has a molecular weight of 307.42 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2,6-dithiophen-2-yl-2H-thiopyran is sourced from PubChem (CID 15518933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).