1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne

C8H6NO2S2- — CID 134100702

IUPAC1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne
SMILESC#CCS/C(=[C-]/[N+](=O)[O-])SC#CC
InChIInChI=1S/C8H6NO2S2/c1-3-5-12-8(7-9(10)11)13-6-4-2/h1H,5H2,2H3/q-1
InChIKeyFZVLRNXYRPFJPI-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.95
Rot. Bonds4

About 1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne

1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne (PubChem CID 134100702) has the molecular formula C8H6NO2S2- and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne.

Molecular Properties

Compound Name1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne
PubChem CID134100702
Molecular FormulaC8H6NO2S2-
Molecular Weight212.27 g/mol
Exact Mass211.98
IUPAC Name1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne
SMILESC#CCS/C(=[C-]/[N+](=O)[O-])SC#CC
InChIInChI=1S/C8H6NO2S2/c1-3-5-12-8(7-9(10)11)13-6-4-2/h1H,5H2,2H3/q-1
InChIKeyFZVLRNXYRPFJPI-UHFFFAOYSA-N
XLogP1.95
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne?
The IUPAC name of 1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne (CID 134100702) is 1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne.
What is the SMILES notation for 1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne?
The canonical SMILES for 1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne is C#CCS/C(=[C-]/[N+](=O)[O-])SC#CC.
What is the InChIKey of 1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne?
The InChIKey is FZVLRNXYRPFJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6NO2S2/c1-3-5-12-8(7-9(10)11)13-6-4-2/h1H,5H2,2H3/q-1.
What are the key properties of 1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne?
1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne has a molecular weight of 212.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-1-prop-2-ynylsulfanylethenyl)sulfanylprop-1-yne is sourced from PubChem (CID 134100702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).