3-nitro-4-phenylbenzenecarbothioic S-acid

C13H9NO3S — CID 19934654

IUPAC3-nitro-4-phenylbenzenecarbothioic S-acid
SMILESO=C(S)c1ccc(-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO3S/c15-13(18)10-6-7-11(12(8-10)14(16)17)9-4-2-1-3-5-9/h1-8H,(H,15,18)
InChIKeyYBBHKBSJVYXDSK-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.33
Rot. Bonds3

About 3-nitro-4-phenylbenzenecarbothioic S-acid

3-nitro-4-phenylbenzenecarbothioic S-acid (PubChem CID 19934654) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-nitro-4-phenylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name3-nitro-4-phenylbenzenecarbothioic S-acid
PubChem CID19934654
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name3-nitro-4-phenylbenzenecarbothioic S-acid
SMILESO=C(S)c1ccc(-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO3S/c15-13(18)10-6-7-11(12(8-10)14(16)17)9-4-2-1-3-5-9/h1-8H,(H,15,18)
InChIKeyYBBHKBSJVYXDSK-UHFFFAOYSA-N
XLogP3.33
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid
CID 66597032
3-nitro-4-phenylaniline
CID 19386766
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280
4-chloro-2-nitro-1-(4-phenylphenyl)benzene
CID 153490333
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
1-(2-nitro-4-phenylphenyl)-4-phenylnaphthalene
CID 90215701
4-nitro-2,5-diphenylpyridine
CID 56647199
3-(4-fluorophenyl)-4-nitrobenzoic acid
CID 46313085
4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252
methyl 3-nitro-4-pyridin-4-ylbenzoate
CID 46317476
2-(2,4-dinitrophenyl)benzenecarbothioic S-acid
CID 90765471

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-phenylbenzenecarbothioic S-acid?
The IUPAC name of 3-nitro-4-phenylbenzenecarbothioic S-acid (CID 19934654) is 3-nitro-4-phenylbenzenecarbothioic S-acid.
What is the SMILES notation for 3-nitro-4-phenylbenzenecarbothioic S-acid?
The canonical SMILES for 3-nitro-4-phenylbenzenecarbothioic S-acid is O=C(S)c1ccc(-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-phenylbenzenecarbothioic S-acid?
The InChIKey is YBBHKBSJVYXDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-13(18)10-6-7-11(12(8-10)14(16)17)9-4-2-1-3-5-9/h1-8H,(H,15,18).
What are the key properties of 3-nitro-4-phenylbenzenecarbothioic S-acid?
3-nitro-4-phenylbenzenecarbothioic S-acid has a molecular weight of 259.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-phenylbenzenecarbothioic S-acid is sourced from PubChem (CID 19934654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).