S-phenyl 3-nitrobenzenecarbothioate

C13H9NO3S — CID 11219131

IUPACS-phenyl 3-nitrobenzenecarbothioate
SMILESO=C(Sc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO3S/c15-13(18-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(16)17/h1-9H
InChIKeyQKPADWKLDRHKNI-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.53
Rot. Bonds3

About S-phenyl 3-nitrobenzenecarbothioate

S-phenyl 3-nitrobenzenecarbothioate (PubChem CID 11219131) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is S-phenyl 3-nitrobenzenecarbothioate.

Molecular Properties

Compound NameS-phenyl 3-nitrobenzenecarbothioate
PubChem CID11219131
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC NameS-phenyl 3-nitrobenzenecarbothioate
SMILESO=C(Sc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO3S/c15-13(18-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(16)17/h1-9H
InChIKeyQKPADWKLDRHKNI-UHFFFAOYSA-N
XLogP3.53
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11001597
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4-(3-nitrobenzoyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-nitrobenzenecarbothioate?
The IUPAC name of S-phenyl 3-nitrobenzenecarbothioate (CID 11219131) is S-phenyl 3-nitrobenzenecarbothioate.
What is the SMILES notation for S-phenyl 3-nitrobenzenecarbothioate?
The canonical SMILES for S-phenyl 3-nitrobenzenecarbothioate is O=C(Sc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of S-phenyl 3-nitrobenzenecarbothioate?
The InChIKey is QKPADWKLDRHKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-13(18-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(16)17/h1-9H.
What are the key properties of S-phenyl 3-nitrobenzenecarbothioate?
S-phenyl 3-nitrobenzenecarbothioate has a molecular weight of 259.29 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-nitrobenzenecarbothioate is sourced from PubChem (CID 11219131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).