1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene

C12H13NO2S2 — CID 154630230

IUPAC1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene
SMILESCC(C)(C)SSC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO2S2/c1-12(2,3)17-16-9-8-10-4-6-11(7-5-10)13(14)15/h4-7H,1-3H3
InChIKeyZLHXGLPGYGQATJ-UHFFFAOYSA-N
MW267.38 g/mol
LogP4.08
Rot. Bonds2

About 1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene

1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene (PubChem CID 154630230) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene
PubChem CID154630230
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene
SMILESCC(C)(C)SSC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO2S2/c1-12(2,3)17-16-9-8-10-4-6-11(7-5-10)13(14)15/h4-7H,1-3H3
InChIKeyZLHXGLPGYGQATJ-UHFFFAOYSA-N
XLogP4.08
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate
CID 175112896
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
(4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate
CID 154710639
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
CID 71417763
1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene
CID 102488625
tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane
CID 134112604
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene?
The IUPAC name of 1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene (CID 154630230) is 1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene.
What is the SMILES notation for 1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene?
The canonical SMILES for 1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene is CC(C)(C)SSC#Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene?
The InChIKey is ZLHXGLPGYGQATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-12(2,3)17-16-9-8-10-4-6-11(7-5-10)13(14)15/h4-7H,1-3H3.
What are the key properties of 1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene?
1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene has a molecular weight of 267.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene is sourced from PubChem (CID 154630230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).