1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene

C11H14N2O4S2 — CID 134881378

IUPAC1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene
SMILESCSC(C)(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])SC
InChIInChI=1S/C11H14N2O4S2/c1-11(18-2,19-3)7-8-4-5-9(12(14)15)6-10(8)13(16)17/h4-6H,7H2,1-3H3
InChIKeyPPYRYHFMSQLUGB-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.49
Rot. Bonds6

About 1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene

1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene (PubChem CID 134881378) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene
PubChem CID134881378
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC Name1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene
SMILESCSC(C)(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])SC
InChIInChI=1S/C11H14N2O4S2/c1-11(18-2,19-3)7-8-4-5-9(12(14)15)6-10(8)13(16)17/h4-6H,7H2,1-3H3
InChIKeyPPYRYHFMSQLUGB-UHFFFAOYSA-N
XLogP3.49
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol
CID 66223299
1-(2,4-dinitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724203
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 66221565
1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79389346
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
(NZ)-N-[1-(2,4-dinitrophenyl)propan-2-ylidene]hydroxylamine
CID 5355471
(2,4-dinitrophenyl)methanesulfinyl chloride
CID 141082202
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene?
The IUPAC name of 1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene (CID 134881378) is 1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene.
What is the SMILES notation for 1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene?
The canonical SMILES for 1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene is CSC(C)(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])SC.
What is the InChIKey of 1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene?
The InChIKey is PPYRYHFMSQLUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c1-11(18-2,19-3)7-8-4-5-9(12(14)15)6-10(8)13(16)17/h4-6H,7H2,1-3H3.
What are the key properties of 1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene?
1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene has a molecular weight of 302.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene is sourced from PubChem (CID 134881378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).