potassium 1-benzylsulfanyl-2-nitroethenethiol

C9H9KNO2S2+ — CID 74086896

IUPACpotassium 1-benzylsulfanyl-2-nitroethenethiol
SMILESO=[N+]([O-])C=C(S)SCc1ccccc1.[K+]
InChIInChI=1S/C9H9NO2S2.K/c11-10(12)6-9(13)14-7-8-4-2-1-3-5-8;/h1-6,13H,7H2;/q;+1
InChIKeySDFCIIWIQHNQBD-UHFFFAOYSA-N
MW266.41 g/mol
LogP-0.07
Rot. Bonds4

About potassium 1-benzylsulfanyl-2-nitroethenethiol

potassium 1-benzylsulfanyl-2-nitroethenethiol (PubChem CID 74086896) has the molecular formula C9H9KNO2S2+ and a molecular weight of 266.41 g/mol. Its IUPAC name is potassium 1-benzylsulfanyl-2-nitroethenethiol.

Molecular Properties

Compound Namepotassium 1-benzylsulfanyl-2-nitroethenethiol
PubChem CID74086896
Molecular FormulaC9H9KNO2S2+
Molecular Weight266.41 g/mol
Exact Mass265.97
IUPAC Namepotassium 1-benzylsulfanyl-2-nitroethenethiol
SMILESO=[N+]([O-])C=C(S)SCc1ccccc1.[K+]
InChIInChI=1S/C9H9NO2S2.K/c11-10(12)6-9(13)14-7-8-4-2-1-3-5-8;/h1-6,13H,7H2;/q;+1
InChIKeySDFCIIWIQHNQBD-UHFFFAOYSA-N
XLogP-0.07
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 5-0.07
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

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nitrosulfanylmethylbenzene;phosphoric acid;trihydrate
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benzylsulfanylmethanedithioic acid;propanoic acid
CID 159530918
N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide
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1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium
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S-benzylsulfanyl methanethioate
CID 173425612
3-benzylsulfanyl-3-oxopropanoic acid
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[(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene
CID 125475994
3-benzylsulfanyl-2-nitrobenzoic acid
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[(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene
CID 10243240

Frequently Asked Questions

What is the IUPAC name of potassium 1-benzylsulfanyl-2-nitroethenethiol?
The IUPAC name of potassium 1-benzylsulfanyl-2-nitroethenethiol (CID 74086896) is potassium 1-benzylsulfanyl-2-nitroethenethiol.
What is the SMILES notation for potassium 1-benzylsulfanyl-2-nitroethenethiol?
The canonical SMILES for potassium 1-benzylsulfanyl-2-nitroethenethiol is O=[N+]([O-])C=C(S)SCc1ccccc1.[K+].
What is the InChIKey of potassium 1-benzylsulfanyl-2-nitroethenethiol?
The InChIKey is SDFCIIWIQHNQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2.K/c11-10(12)6-9(13)14-7-8-4-2-1-3-5-8;/h1-6,13H,7H2;/q;+1.
What are the key properties of potassium 1-benzylsulfanyl-2-nitroethenethiol?
potassium 1-benzylsulfanyl-2-nitroethenethiol has a molecular weight of 266.41 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-benzylsulfanyl-2-nitroethenethiol is sourced from PubChem (CID 74086896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).