2-(4-chloro-3-nitrophenyl)-1,3-dithiolane

C9H8ClNO2S2 — CID 4961855

IUPAC2-(4-chloro-3-nitrophenyl)-1,3-dithiolane
SMILESO=[N+]([O-])c1cc(C2SCCS2)ccc1Cl
InChIInChI=1S/C9H8ClNO2S2/c10-7-2-1-6(5-8(7)11(12)13)9-14-3-4-15-9/h1-2,5,9H,3-4H2
InChIKeyCEDROOCKDRXVHS-UHFFFAOYSA-N
MW261.75 g/mol
LogP3.73
Rot. Bonds2

About 2-(4-chloro-3-nitrophenyl)-1,3-dithiolane

2-(4-chloro-3-nitrophenyl)-1,3-dithiolane (PubChem CID 4961855) has the molecular formula C9H8ClNO2S2 and a molecular weight of 261.75 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-1,3-dithiolane.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-1,3-dithiolane
PubChem CID4961855
Molecular FormulaC9H8ClNO2S2
Molecular Weight261.75 g/mol
Exact Mass260.97
IUPAC Name2-(4-chloro-3-nitrophenyl)-1,3-dithiolane
SMILESO=[N+]([O-])c1cc(C2SCCS2)ccc1Cl
InChIInChI=1S/C9H8ClNO2S2/c10-7-2-1-6(5-8(7)11(12)13)9-14-3-4-15-9/h1-2,5,9H,3-4H2
InChIKeyCEDROOCKDRXVHS-UHFFFAOYSA-N
XLogP3.73
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 53.73
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

4-Chloro-3-nitrotoluene
CID 6976
2-(3-Nitrophenyl)-1,3-dithiolane
CID 31709
(4-(((4-Chlorobenzyl)thio)methyl)phenyl)(hydroxy)azane oxide
CID 271112
4-Chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 155551703
Thiocyanic acid, 4-chloro-2-nitrobenzyl ester
CID 201773
1-Chloro-4-{[(4-nitrophenyl)sulfanyl]methyl}benzene
CID 15716431
4-Chloro-3-nitrostyrene
CID 85800169
2-[1-(4-Chloro-3-nitro-phenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008565
2-(2-Chloro-4-fluoro-5-nitrophenyl)-1,3-dithiane
CID 15764664
2-(2-Chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane
CID 54080557
1-[Bis(ethylsulfanyl)methyl]-3-nitrobenzene
CID 13040531
1-Chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene
CID 134930183

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-1,3-dithiolane?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-1,3-dithiolane (CID 4961855) is 2-(4-chloro-3-nitrophenyl)-1,3-dithiolane.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-1,3-dithiolane?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-1,3-dithiolane is O=[N+]([O-])c1cc(C2SCCS2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-1,3-dithiolane?
The InChIKey is CEDROOCKDRXVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S2/c10-7-2-1-6(5-8(7)11(12)13)9-14-3-4-15-9/h1-2,5,9H,3-4H2.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-1,3-dithiolane?
2-(4-chloro-3-nitrophenyl)-1,3-dithiolane has a molecular weight of 261.75 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-1,3-dithiolane is sourced from PubChem (CID 4961855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).