1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene

C20H33NO4S — CID 167473228

IUPAC1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene
SMILESCCCCCCCCSC(c1cc(OC)c(OC)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C20H33NO4S/c1-6-7-8-9-10-11-12-26-20(15(2)3)16-13-18(24-4)19(25-5)14-17(16)21(22)23/h13-15,20H,6-12H2,1-5H3
InChIKeyHCMFTMGUDXZEED-UHFFFAOYSA-N
MW383.55 g/mol
LogP6.40
Rot. Bonds13

About 1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene

1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene (PubChem CID 167473228) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is 1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene
PubChem CID167473228
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Name1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene
SMILESCCCCCCCCSC(c1cc(OC)c(OC)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C20H33NO4S/c1-6-7-8-9-10-11-12-26-20(15(2)3)16-13-18(24-4)19(25-5)14-17(16)21(22)23/h13-15,20H,6-12H2,1-5H3
InChIKeyHCMFTMGUDXZEED-UHFFFAOYSA-N
XLogP6.40
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.55
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene
CID 83007945
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 6287287
1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
CID 23423952
N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide
CID 121223924
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)pentyl]piperazine
CID 171308285
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene?
The IUPAC name of 1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene (CID 167473228) is 1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene.
What is the SMILES notation for 1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene?
The canonical SMILES for 1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene is CCCCCCCCSC(c1cc(OC)c(OC)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene?
The InChIKey is HCMFTMGUDXZEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-6-7-8-9-10-11-12-26-20(15(2)3)16-13-18(24-4)19(25-5)14-17(16)21(22)23/h13-15,20H,6-12H2,1-5H3.
What are the key properties of 1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene?
1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene has a molecular weight of 383.55 g/mol, XLogP of 6.40, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-(2-methyl-1-octylsulfanylpropyl)-5-nitrobenzene is sourced from PubChem (CID 167473228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).