O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate

C18H17F2NO4S — CID 139603752

IUPACO-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
SMILESCCCCOC(=S)c1cc(Oc2ccc(F)c(C)c2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17F2NO4S/c1-3-4-9-24-18(26)13-10-12(5-7-15(13)21(22)23)25-16-8-6-14(19)11(2)17(16)20/h5-8,10H,3-4,9H2,1-2H3
InChIKeyYMFKMLMSLPAXPK-UHFFFAOYSA-N
MW381.40 g/mol
LogP5.47
Rot. Bonds7

About O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate

O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate (PubChem CID 139603752) has the molecular formula C18H17F2NO4S and a molecular weight of 381.40 g/mol. Its IUPAC name is O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate.

Molecular Properties

Compound NameO-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
PubChem CID139603752
Molecular FormulaC18H17F2NO4S
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC NameO-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
SMILESCCCCOC(=S)c1cc(Oc2ccc(F)c(C)c2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17F2NO4S/c1-3-4-9-24-18(26)13-10-12(5-7-15(13)21(22)23)25-16-8-6-14(19)11(2)17(16)20/h5-8,10H,3-4,9H2,1-2H3
InChIKeyYMFKMLMSLPAXPK-UHFFFAOYSA-N
XLogP5.47
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.40
LogP ≤ 55.47
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
CID 139603749
octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 21486095
5-butoxy-2-nitrobenzamide
CID 70418423
5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide
CID 57174835
1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone
CID 104613840
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
1,2-dibutoxy-3-fluoro-4-nitrobenzene
CID 174682537
butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
butyl 3-formyl-4-nitrobenzoate
CID 91501661
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
CID 12960259

Frequently Asked Questions

What is the IUPAC name of O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate?
The IUPAC name of O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate (CID 139603752) is O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate.
What is the SMILES notation for O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate?
The canonical SMILES for O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate is CCCCOC(=S)c1cc(Oc2ccc(F)c(C)c2F)ccc1[N+](=O)[O-].
What is the InChIKey of O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate?
The InChIKey is YMFKMLMSLPAXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4S/c1-3-4-9-24-18(26)13-10-12(5-7-15(13)21(22)23)25-16-8-6-14(19)11(2)17(16)20/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate?
O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate has a molecular weight of 381.40 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate is sourced from PubChem (CID 139603752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).