S-[(3,5-dinitrophenyl)methyl] ethanethioate

C9H8N2O5S — CID 90683245

IUPACS-[(3,5-dinitrophenyl)methyl] ethanethioate
SMILESCC(=O)SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O5S/c1-6(12)17-5-7-2-8(10(13)14)4-9(3-7)11(15)16/h2-4H,5H2,1H3
InChIKeyHITICMWXRGZKMZ-UHFFFAOYSA-N
MW256.24 g/mol
LogP2.28
Rot. Bonds4

About S-[(3,5-dinitrophenyl)methyl] ethanethioate

S-[(3,5-dinitrophenyl)methyl] ethanethioate (PubChem CID 90683245) has the molecular formula C9H8N2O5S and a molecular weight of 256.24 g/mol. Its IUPAC name is S-[(3,5-dinitrophenyl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(3,5-dinitrophenyl)methyl] ethanethioate
PubChem CID90683245
Molecular FormulaC9H8N2O5S
Molecular Weight256.24 g/mol
Exact Mass256.02
IUPAC NameS-[(3,5-dinitrophenyl)methyl] ethanethioate
SMILESCC(=O)SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O5S/c1-6(12)17-5-7-2-8(10(13)14)4-9(3-7)11(15)16/h2-4H,5H2,1H3
InChIKeyHITICMWXRGZKMZ-UHFFFAOYSA-N
XLogP2.28
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dinitrotoluene
CID 12067
2-(3-Nitrophenyl)-1,3-dithiolane
CID 31709
(3,5-Dinitrophenyl)methyl thiocyanate
CID 90683251
2-[1-(Carboxymethylsulfanyl)-1-(3-nitrophenyl)ethyl]sulfanylacetic acid
CID 2796604
[(3-Nitrobenzyl)thio]acetic acid
CID 869078
[(4-Nitrobenzyl)thio]acetic acid
CID 242647
Thiocyanic acid, 2,4-dinitrobenzyl ester
CID 202778
2-Ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
1-(Methylsulfanylmethyl)-3,5-dinitro-benzene
CID 90683246
1-(Benzylsulfanylmethyl)-3,5-dinitro-benzene
CID 90683247
1-(Hexadecylsulfanylmethyl)-3,5-dinitro-benzene
CID 90683248
1,3-Dinitro-5-(phenylsulfanylmethyl)benzene
CID 90683249

Frequently Asked Questions

What is the IUPAC name of S-[(3,5-dinitrophenyl)methyl] ethanethioate?
The IUPAC name of S-[(3,5-dinitrophenyl)methyl] ethanethioate (CID 90683245) is S-[(3,5-dinitrophenyl)methyl] ethanethioate.
What is the SMILES notation for S-[(3,5-dinitrophenyl)methyl] ethanethioate?
The canonical SMILES for S-[(3,5-dinitrophenyl)methyl] ethanethioate is CC(=O)SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of S-[(3,5-dinitrophenyl)methyl] ethanethioate?
The InChIKey is HITICMWXRGZKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5S/c1-6(12)17-5-7-2-8(10(13)14)4-9(3-7)11(15)16/h2-4H,5H2,1H3.
What are the key properties of S-[(3,5-dinitrophenyl)methyl] ethanethioate?
S-[(3,5-dinitrophenyl)methyl] ethanethioate has a molecular weight of 256.24 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3,5-dinitrophenyl)methyl] ethanethioate is sourced from PubChem (CID 90683245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).