3,4,5-trinitrothiophene-2-thiol

C4HN3O6S2 — CID 139909658

IUPAC3,4,5-trinitrothiophene-2-thiol
SMILESO=[N+]([O-])c1sc(S)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C4HN3O6S2/c8-5(9)1-2(6(10)11)4(14)15-3(1)7(12)13/h14H
InChIKeyQOFGZKIECJTAHI-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.76
Rot. Bonds3

About 3,4,5-trinitrothiophene-2-thiol

3,4,5-trinitrothiophene-2-thiol (PubChem CID 139909658) has the molecular formula C4HN3O6S2 and a molecular weight of 251.20 g/mol. Its IUPAC name is 3,4,5-trinitrothiophene-2-thiol.

Molecular Properties

Compound Name3,4,5-trinitrothiophene-2-thiol
PubChem CID139909658
Molecular FormulaC4HN3O6S2
Molecular Weight251.20 g/mol
Exact Mass250.93
IUPAC Name3,4,5-trinitrothiophene-2-thiol
SMILESO=[N+]([O-])c1sc(S)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C4HN3O6S2/c8-5(9)1-2(6(10)11)4(14)15-3(1)7(12)13/h14H
InChIKeyQOFGZKIECJTAHI-UHFFFAOYSA-N
XLogP1.76
TPSA129.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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CID 89322153
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CID 13070457
3-nitro-4-phenylthiophene-2-thiol
CID 175561245
2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108
2-(4-methyl-5-nitro-1,3-thiazol-2-yl)propan-2-amine
CID 82397310
2,5-dibromo-4-nitrothiophene-3-sulfonyl chloride
CID 130318361
1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene
CID 20542160
4-nitro-5-sulfanyl-1-benzothiophen-2-ol
CID 131196124
3-nitro-7-sulfanyl-1-benzothiophen-2-ol
CID 130854646
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
1,2,4,5-tetrafluoro-3-iodo-6-nitrobenzene
CID 23234800

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trinitrothiophene-2-thiol?
The IUPAC name of 3,4,5-trinitrothiophene-2-thiol (CID 139909658) is 3,4,5-trinitrothiophene-2-thiol.
What is the SMILES notation for 3,4,5-trinitrothiophene-2-thiol?
The canonical SMILES for 3,4,5-trinitrothiophene-2-thiol is O=[N+]([O-])c1sc(S)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 3,4,5-trinitrothiophene-2-thiol?
The InChIKey is QOFGZKIECJTAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HN3O6S2/c8-5(9)1-2(6(10)11)4(14)15-3(1)7(12)13/h14H.
What are the key properties of 3,4,5-trinitrothiophene-2-thiol?
3,4,5-trinitrothiophene-2-thiol has a molecular weight of 251.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trinitrothiophene-2-thiol is sourced from PubChem (CID 139909658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).