(3-nitrophenyl)methyl pyrrolidine-1-carbodithioate

C12H14N2O2S2 — CID 78765855

IUPAC(3-nitrophenyl)methyl pyrrolidine-1-carbodithioate
SMILESO=[N+]([O-])c1cccc(CSC(=S)N2CCCC2)c1
InChIInChI=1S/C12H14N2O2S2/c15-14(16)11-5-3-4-10(8-11)9-18-12(17)13-6-1-2-7-13/h3-5,8H,1-2,6-7,9H2
InChIKeyXKNRHFYPMUYHCH-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.21
Rot. Bonds3

About (3-nitrophenyl)methyl pyrrolidine-1-carbodithioate

(3-nitrophenyl)methyl pyrrolidine-1-carbodithioate (PubChem CID 78765855) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is (3-nitrophenyl)methyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl pyrrolidine-1-carbodithioate
PubChem CID78765855
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name(3-nitrophenyl)methyl pyrrolidine-1-carbodithioate
SMILESO=[N+]([O-])c1cccc(CSC(=S)N2CCCC2)c1
InChIInChI=1S/C12H14N2O2S2/c15-14(16)11-5-3-4-10(8-11)9-18-12(17)13-6-1-2-7-13/h3-5,8H,1-2,6-7,9H2
InChIKeyXKNRHFYPMUYHCH-UHFFFAOYSA-N
XLogP3.21
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.21
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936
(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate
CID 9112818
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 23854345
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate
CID 895934
2-(3-nitroanilino)ethyl morpholine-4-carbodithioate
CID 17352782
N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956067
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9033152
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 84603086
S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate
CID 87713448
(3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995524
2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747123

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl pyrrolidine-1-carbodithioate?
The IUPAC name of (3-nitrophenyl)methyl pyrrolidine-1-carbodithioate (CID 78765855) is (3-nitrophenyl)methyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for (3-nitrophenyl)methyl pyrrolidine-1-carbodithioate?
The canonical SMILES for (3-nitrophenyl)methyl pyrrolidine-1-carbodithioate is O=[N+]([O-])c1cccc(CSC(=S)N2CCCC2)c1.
What is the InChIKey of (3-nitrophenyl)methyl pyrrolidine-1-carbodithioate?
The InChIKey is XKNRHFYPMUYHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c15-14(16)11-5-3-4-10(8-11)9-18-12(17)13-6-1-2-7-13/h3-5,8H,1-2,6-7,9H2.
What are the key properties of (3-nitrophenyl)methyl pyrrolidine-1-carbodithioate?
(3-nitrophenyl)methyl pyrrolidine-1-carbodithioate has a molecular weight of 282.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 78765855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).