(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid

C15H20N2O6S — CID 88745084

IUPAC(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid
SMILESCCCCCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)S
InChIInChI=1S/C15H20N2O6S/c1-3-4-5-6-7-10(2)12-8-11(16(19)20)9-13(17(21)22)14(12)23-15(18)24/h8-10H,3-7H2,1-2H3,(H,18,24)
InChIKeyWPFNCZLSEXAHJT-UHFFFAOYSA-N
MW356.40 g/mol
LogP5.01
Rot. Bonds9

About (2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid

(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid (PubChem CID 88745084) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is (2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid.

Molecular Properties

Compound Name(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid
PubChem CID88745084
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid
SMILESCCCCCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)S
InChIInChI=1S/C15H20N2O6S/c1-3-4-5-6-7-10(2)12-8-11(16(19)20)9-13(17(21)22)14(12)23-15(18)24/h8-10H,3-7H2,1-2H3,(H,18,24)
InChIKeyWPFNCZLSEXAHJT-UHFFFAOYSA-N
XLogP5.01
TPSA112.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate
CID 22954278
potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride
CID 174663489
(2,4-dinitrophenyl) 2-methyldodecanoate
CID 154640763
(4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate
CID 142689518
1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene
CID 100994732
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate
CID 87992408
CID 6330405
CID 6330405
(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline
CID 158867482
CID 174896989
CID 174896989
tetrabutylazanium;2,4,6-trinitrophenol
CID 88714512
(2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate
CID 90458838

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid?
The IUPAC name of (2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid (CID 88745084) is (2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid.
What is the SMILES notation for (2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid?
The canonical SMILES for (2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid is CCCCCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)S.
What is the InChIKey of (2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid?
The InChIKey is WPFNCZLSEXAHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-3-4-5-6-7-10(2)12-8-11(16(19)20)9-13(17(21)22)14(12)23-15(18)24/h8-10H,3-7H2,1-2H3,(H,18,24).
What are the key properties of (2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid?
(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid has a molecular weight of 356.40 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid is sourced from PubChem (CID 88745084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).