ethyl 3-nitrobenzenecarbodithioate

C9H9NO2S2 — CID 597170

IUPACethyl 3-nitrobenzenecarbodithioate
SMILESCCSC(=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO2S2/c1-2-14-9(13)7-4-3-5-8(6-7)10(11)12/h3-6H,2H2,1H3
InChIKeyFJJZMEAHCFNGNY-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.02
Rot. Bonds3

About ethyl 3-nitrobenzenecarbodithioate

ethyl 3-nitrobenzenecarbodithioate (PubChem CID 597170) has the molecular formula C9H9NO2S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is ethyl 3-nitrobenzenecarbodithioate.

Molecular Properties

Compound Nameethyl 3-nitrobenzenecarbodithioate
PubChem CID597170
Molecular FormulaC9H9NO2S2
Molecular Weight227.31 g/mol
Exact Mass227.01
IUPAC Nameethyl 3-nitrobenzenecarbodithioate
SMILESCCSC(=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO2S2/c1-2-14-9(13)7-4-3-5-8(6-7)10(11)12/h3-6H,2H2,1H3
InChIKeyFJJZMEAHCFNGNY-UHFFFAOYSA-N
XLogP3.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'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

1-nitro-3-[(4Z,6Z)-7-(3-nitrophenyl)-5,6-dipropyldeca-4,6-dien-4-yl]benzene
CID 11648366
1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea
CID 9071443
N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate
CID 138373854
1-(3-nitrophenyl)hexan-1-one
CID 12026868
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitrobenzenecarbodithioate?
The IUPAC name of ethyl 3-nitrobenzenecarbodithioate (CID 597170) is ethyl 3-nitrobenzenecarbodithioate.
What is the SMILES notation for ethyl 3-nitrobenzenecarbodithioate?
The canonical SMILES for ethyl 3-nitrobenzenecarbodithioate is CCSC(=S)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-nitrobenzenecarbodithioate?
The InChIKey is FJJZMEAHCFNGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2/c1-2-14-9(13)7-4-3-5-8(6-7)10(11)12/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-nitrobenzenecarbodithioate?
ethyl 3-nitrobenzenecarbodithioate has a molecular weight of 227.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitrobenzenecarbodithioate is sourced from PubChem (CID 597170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).