tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione

C11H12N2O4S3 — CID 16638425

IUPACtert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione
SMILESCC(C)(C)SC(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4S3/c1-11(2,3)20-10(18)19-9-5-4-7(12(14)15)6-8(9)13(16)17/h4-6H,1-3H3
InChIKeyNYVICEBDDGSDRB-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.41
Rot. Bonds3

About tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione

tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione (PubChem CID 16638425) has the molecular formula C11H12N2O4S3 and a molecular weight of 332.43 g/mol. Its IUPAC name is tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione.

Molecular Properties

Compound Nametert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione
PubChem CID16638425
Molecular FormulaC11H12N2O4S3
Molecular Weight332.43 g/mol
Exact Mass332.00
IUPAC Nametert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione
SMILESCC(C)(C)SC(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4S3/c1-11(2,3)20-10(18)19-9-5-4-7(12(14)15)6-8(9)13(16)17/h4-6H,1-3H3
InChIKeyNYVICEBDDGSDRB-UHFFFAOYSA-N
XLogP4.41
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate
CID 9112818
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol
CID 5248992
1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol
CID 66223299
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene
CID 10333418
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
N-tert-butyl-4-nitrobenzenecarbothioamide
CID 19003244
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine
CID 126389994
1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene
CID 10089096

Frequently Asked Questions

What is the IUPAC name of tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione?
The IUPAC name of tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione (CID 16638425) is tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione.
What is the SMILES notation for tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione?
The canonical SMILES for tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione is CC(C)(C)SC(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione?
The InChIKey is NYVICEBDDGSDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S3/c1-11(2,3)20-10(18)19-9-5-4-7(12(14)15)6-8(9)13(16)17/h4-6H,1-3H3.
What are the key properties of tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione?
tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione has a molecular weight of 332.43 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione is sourced from PubChem (CID 16638425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).