3-nitro-4-phenylthiophene-2-thiol

C10H7NO2S2 — CID 175561245

IUPAC3-nitro-4-phenylthiophene-2-thiol
SMILESO=[N+]([O-])c1c(-c2ccccc2)csc1S
InChIInChI=1S/C10H7NO2S2/c12-11(13)9-8(6-15-10(9)14)7-4-2-1-3-5-7/h1-6,14H
InChIKeyKBSKDQBLAAMVFF-UHFFFAOYSA-N
MW237.31 g/mol
LogP3.61
Rot. Bonds2

About 3-nitro-4-phenylthiophene-2-thiol

3-nitro-4-phenylthiophene-2-thiol (PubChem CID 175561245) has the molecular formula C10H7NO2S2 and a molecular weight of 237.31 g/mol. Its IUPAC name is 3-nitro-4-phenylthiophene-2-thiol.

Molecular Properties

Compound Name3-nitro-4-phenylthiophene-2-thiol
PubChem CID175561245
Molecular FormulaC10H7NO2S2
Molecular Weight237.31 g/mol
Exact Mass236.99
IUPAC Name3-nitro-4-phenylthiophene-2-thiol
SMILESO=[N+]([O-])c1c(-c2ccccc2)csc1S
InChIInChI=1S/C10H7NO2S2/c12-11(13)9-8(6-15-10(9)14)7-4-2-1-3-5-7/h1-6,14H
InChIKeyKBSKDQBLAAMVFF-UHFFFAOYSA-N
XLogP3.61
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-nitro-5-phenylpyridine
CID 133095647
1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene
CID 22253780
(2-nitro-3,4,5-triphenylphenyl)phosphane
CID 19382090
3-methyl-4-nitro-5-phenylphenol
CID 45098061
1-(2-nitro-3-phenylphenyl)ethanone
CID 67871724
4-nitro-2,3,5,6-tetraphenylphenol
CID 118436800
(3-nitro-2,4-diphenylphenyl)hydrazine
CID 170838377
2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile
CID 126539633
3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene
CID 2741246
1-nitrocyclopenta[c]thiopyran
CID 174851618
1-bromo-3-fluoro-2-nitro-4-(2-phenylphenyl)benzene
CID 175706731
4-nitro-2,5-diphenylpyridine
CID 56647199

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-phenylthiophene-2-thiol?
The IUPAC name of 3-nitro-4-phenylthiophene-2-thiol (CID 175561245) is 3-nitro-4-phenylthiophene-2-thiol.
What is the SMILES notation for 3-nitro-4-phenylthiophene-2-thiol?
The canonical SMILES for 3-nitro-4-phenylthiophene-2-thiol is O=[N+]([O-])c1c(-c2ccccc2)csc1S.
What is the InChIKey of 3-nitro-4-phenylthiophene-2-thiol?
The InChIKey is KBSKDQBLAAMVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S2/c12-11(13)9-8(6-15-10(9)14)7-4-2-1-3-5-7/h1-6,14H.
What are the key properties of 3-nitro-4-phenylthiophene-2-thiol?
3-nitro-4-phenylthiophene-2-thiol has a molecular weight of 237.31 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-phenylthiophene-2-thiol is sourced from PubChem (CID 175561245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).