1-(methylsulfanylmethyl)-2,4-dinitrobenzene

C8H8N2O4S — CID 20768719

IUPAC1-(methylsulfanylmethyl)-2,4-dinitrobenzene
SMILESCSCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4S/c1-15-5-6-2-3-7(9(11)12)4-8(6)10(13)14/h2-4H,5H2,1H3
InChIKeyWDGJUJBTNCPRRN-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.37
Rot. Bonds4

About 1-(methylsulfanylmethyl)-2,4-dinitrobenzene

1-(methylsulfanylmethyl)-2,4-dinitrobenzene (PubChem CID 20768719) has the molecular formula C8H8N2O4S and a molecular weight of 228.23 g/mol. Its IUPAC name is 1-(methylsulfanylmethyl)-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-(methylsulfanylmethyl)-2,4-dinitrobenzene
PubChem CID20768719
Molecular FormulaC8H8N2O4S
Molecular Weight228.23 g/mol
Exact Mass228.02
IUPAC Name1-(methylsulfanylmethyl)-2,4-dinitrobenzene
SMILESCSCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4S/c1-15-5-6-2-3-7(9(11)12)4-8(6)10(13)14/h2-4H,5H2,1H3
InChIKeyWDGJUJBTNCPRRN-UHFFFAOYSA-N
XLogP2.37
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene
CID 134881378
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide
CID 58667772
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
(NZ)-N-[1-(2,4-dinitrophenyl)propan-2-ylidene]hydroxylamine
CID 5355471
3-(methylsulfanylmethyl)-6-nitro-1H-indole
CID 23245098
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
(2,4-dinitrophenyl)methanesulfinyl chloride
CID 141082202
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfanylmethyl)-2,4-dinitrobenzene?
The IUPAC name of 1-(methylsulfanylmethyl)-2,4-dinitrobenzene (CID 20768719) is 1-(methylsulfanylmethyl)-2,4-dinitrobenzene.
What is the SMILES notation for 1-(methylsulfanylmethyl)-2,4-dinitrobenzene?
The canonical SMILES for 1-(methylsulfanylmethyl)-2,4-dinitrobenzene is CSCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(methylsulfanylmethyl)-2,4-dinitrobenzene?
The InChIKey is WDGJUJBTNCPRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S/c1-15-5-6-2-3-7(9(11)12)4-8(6)10(13)14/h2-4H,5H2,1H3.
What are the key properties of 1-(methylsulfanylmethyl)-2,4-dinitrobenzene?
1-(methylsulfanylmethyl)-2,4-dinitrobenzene has a molecular weight of 228.23 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfanylmethyl)-2,4-dinitrobenzene is sourced from PubChem (CID 20768719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).