1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene

C23H38N2O4S — CID 90683248

IUPAC1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene
SMILESCCCCCCCCCCCCCCCCSCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H38N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-20-21-17-22(24(26)27)19-23(18-21)25(28)29/h17-19H,2-16,20H2,1H3
InChIKeyBLCGMINCWZXJSA-UHFFFAOYSA-N
MW438.63 g/mol
LogP8.22
Rot. Bonds19

About 1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene

1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene (PubChem CID 90683248) has the molecular formula C23H38N2O4S and a molecular weight of 438.63 g/mol. Its IUPAC name is 1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene.

Molecular Properties

Compound Name1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene
PubChem CID90683248
Molecular FormulaC23H38N2O4S
Molecular Weight438.63 g/mol
Exact Mass438.26
IUPAC Name1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene
SMILESCCCCCCCCCCCCCCCCSCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H38N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-20-21-17-22(24(26)27)19-23(18-21)25(28)29/h17-19H,2-16,20H2,1H3
InChIKeyBLCGMINCWZXJSA-UHFFFAOYSA-N
XLogP8.22
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 58.22
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

3,5-Dinitrotoluene
CID 12067
2-(3-Nitrophenyl)-1,3-dithiolane
CID 31709
S-[(3,5-dinitrophenyl)methyl] ethanethioate
CID 90683245
(3,5-Dinitrophenyl)methyl thiocyanate
CID 90683251
1-Cyano-2-(3-nitrophenyl)ethyl thiocyanate
CID 2831151
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
1,3-Dinitro-5-(phenylsulfanylmethyl)benzene
CID 90683249
2-(3-Nitrophenyl)-1,3-dithiane
CID 4963668
1-[(1R,2R)-1,2-difluoropropyl]-3,5-dinitrobenzene
CID 155931602

Frequently Asked Questions

What is the IUPAC name of 1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene?
The IUPAC name of 1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene (CID 90683248) is 1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene.
What is the SMILES notation for 1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene?
The canonical SMILES for 1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene is CCCCCCCCCCCCCCCCSCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene?
The InChIKey is BLCGMINCWZXJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-20-21-17-22(24(26)27)19-23(18-21)25(28)29/h17-19H,2-16,20H2,1H3.
What are the key properties of 1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene?
1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene has a molecular weight of 438.63 g/mol, XLogP of 8.22, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexadecylsulfanylmethyl)-3,5-dinitrobenzene is sourced from PubChem (CID 90683248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).