3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione

C10H5NO2S3 — CID 59349704

IUPAC3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione
SMILESO=[N+]([O-])c1cccc(-c2c(S)c(=S)c2=S)c1
InChIInChI=1S/C10H5NO2S3/c12-11(13)6-3-1-2-5(4-6)7-8(14)10(16)9(7)15/h1-4,14H
InChIKeyQTWLROPMKZTROW-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.89
Rot. Bonds2

About 3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione

3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione (PubChem CID 59349704) has the molecular formula C10H5NO2S3 and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione
PubChem CID59349704
Molecular FormulaC10H5NO2S3
Molecular Weight267.36 g/mol
Exact Mass266.95
IUPAC Name3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione
SMILESO=[N+]([O-])c1cccc(-c2c(S)c(=S)c2=S)c1
InChIInChI=1S/C10H5NO2S3/c12-11(13)6-3-1-2-5(4-6)7-8(14)10(16)9(7)15/h1-4,14H
InChIKeyQTWLROPMKZTROW-UHFFFAOYSA-N
XLogP3.89
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione
CID 142659202
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-isocyano-3-nitrobenzene;dihydrochloride
CID 173434944
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
formic acid;1-nitro-3-phenylbenzene
CID 158057338
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
CID 66849213
CID 66849213
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
2-methyl-3-(3-nitrophenyl)-1H-pyridin-4-one
CID 119091427
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione (CID 59349704) is 3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione is O=[N+]([O-])c1cccc(-c2c(S)c(=S)c2=S)c1.
What is the InChIKey of 3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione?
The InChIKey is QTWLROPMKZTROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NO2S3/c12-11(13)6-3-1-2-5(4-6)7-8(14)10(16)9(7)15/h1-4,14H.
What are the key properties of 3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione?
3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione has a molecular weight of 267.36 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 59349704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).