(4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate

C8H7N3O2S2 — CID 71385491

IUPAC(4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate
SMILESN#CSCSc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O2S2/c9-4-14-5-15-6-1-2-7(10)8(3-6)11(12)13/h1-3H,5,10H2
InChIKeySWBXSGRZXIZLRX-UHFFFAOYSA-N
MW241.30 g/mol
LogP2.44
Rot. Bonds4

About (4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate

(4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate (PubChem CID 71385491) has the molecular formula C8H7N3O2S2 and a molecular weight of 241.30 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate
PubChem CID71385491
Molecular FormulaC8H7N3O2S2
Molecular Weight241.30 g/mol
Exact Mass241.00
IUPAC Name(4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate
SMILESN#CSCSc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O2S2/c9-4-14-5-15-6-1-2-7(10)8(3-6)11(12)13/h1-3H,5,10H2
InChIKeySWBXSGRZXIZLRX-UHFFFAOYSA-N
XLogP2.44
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate?
The IUPAC name of (4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate (CID 71385491) is (4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate.
What is the SMILES notation for (4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate?
The canonical SMILES for (4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate is N#CSCSc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of (4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate?
The InChIKey is SWBXSGRZXIZLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S2/c9-4-14-5-15-6-1-2-7(10)8(3-6)11(12)13/h1-3H,5,10H2.
What are the key properties of (4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate?
(4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate has a molecular weight of 241.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate is sourced from PubChem (CID 71385491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).