cyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate

C19H23N3O5S2 — CID 88757319

IUPACcyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate
SMILESC1CCCC1.Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.NC(=S)Sc1ccccc1
InChIInChI=1S/C7H6N2O5.C7H7NS2.C5H10/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;8-7(9)10-6-4-2-1-3-5-6;1-2-4-5-3-1/h2-3,10H,1H3;1-5H,(H2,8,9);1-5H2
InChIKeyHRHFZOFPEFARMI-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.49
Rot. Bonds3

About cyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate

cyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate (PubChem CID 88757319) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is cyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate.

Molecular Properties

Compound Namecyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate
PubChem CID88757319
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC Namecyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate
SMILESC1CCCC1.Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.NC(=S)Sc1ccccc1
InChIInChI=1S/C7H6N2O5.C7H7NS2.C5H10/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;8-7(9)10-6-4-2-1-3-5-6;1-2-4-5-3-1/h2-3,10H,1H3;1-5H,(H2,8,9);1-5H2
InChIKeyHRHFZOFPEFARMI-UHFFFAOYSA-N
XLogP5.49
TPSA132.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.49
H-Bond Donors ≤ 52
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-methyl-4,6-dinitrophenol;phenylhydrazine
CID 87772567
sodium;hydride;2-methyl-4,6-dinitrophenol
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CID 87639053
ethane-1,2-diol;2-methyl-4,6-dinitrophenol
CID 87637947
2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane
CID 87917711
2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334
thorium;2,4,6-trinitrophenol
CID 88723018
cobalt;2,4,6-trinitrophenol
CID 88826081
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132

Frequently Asked Questions

What is the IUPAC name of cyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate?
The IUPAC name of cyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate (CID 88757319) is cyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate.
What is the SMILES notation for cyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate?
The canonical SMILES for cyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate is C1CCCC1.Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.NC(=S)Sc1ccccc1.
What is the InChIKey of cyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate?
The InChIKey is HRHFZOFPEFARMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5.C7H7NS2.C5H10/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;8-7(9)10-6-4-2-1-3-5-6;1-2-4-5-3-1/h2-3,10H,1H3;1-5H,(H2,8,9);1-5H2.
What are the key properties of cyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate?
cyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate has a molecular weight of 437.54 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;2-methyl-4,6-dinitrophenol;phenyl carbamodithioate is sourced from PubChem (CID 88757319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).