sodium;2,3-dichloroprop-1-ene;thiocyanate

C4H4Cl2NNaS — CID 174736995

IUPACsodium;2,3-dichloroprop-1-ene;thiocyanate
SMILESC=C(Cl)CCl.N#C[S-].[Na+]
InChIInChI=1S/C3H4Cl2.CHNS.Na/c1-3(5)2-4;2-1-3;/h1-2H2;3H;/q;;+1/p-1
InChIKeyNWNMAOONIGRWMK-UHFFFAOYSA-M
MW192.05 g/mol
LogP-1.00
Rot. Bonds1

About sodium;2,3-dichloroprop-1-ene;thiocyanate

sodium;2,3-dichloroprop-1-ene;thiocyanate (PubChem CID 174736995) has the molecular formula C4H4Cl2NNaS and a molecular weight of 192.05 g/mol. Its IUPAC name is sodium;2,3-dichloroprop-1-ene;thiocyanate.

Molecular Properties

Compound Namesodium;2,3-dichloroprop-1-ene;thiocyanate
PubChem CID174736995
Molecular FormulaC4H4Cl2NNaS
Molecular Weight192.05 g/mol
Exact Mass190.93
IUPAC Namesodium;2,3-dichloroprop-1-ene;thiocyanate
SMILESC=C(Cl)CCl.N#C[S-].[Na+]
InChIInChI=1S/C3H4Cl2.CHNS.Na/c1-3(5)2-4;2-1-3;/h1-2H2;3H;/q;;+1/p-1
InChIKeyNWNMAOONIGRWMK-UHFFFAOYSA-M
XLogP-1.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.05
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2,3-dichloroprop-1-ene;thiocyanate?
The IUPAC name of sodium;2,3-dichloroprop-1-ene;thiocyanate (CID 174736995) is sodium;2,3-dichloroprop-1-ene;thiocyanate.
What is the SMILES notation for sodium;2,3-dichloroprop-1-ene;thiocyanate?
The canonical SMILES for sodium;2,3-dichloroprop-1-ene;thiocyanate is C=C(Cl)CCl.N#C[S-].[Na+].
What is the InChIKey of sodium;2,3-dichloroprop-1-ene;thiocyanate?
The InChIKey is NWNMAOONIGRWMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4Cl2.CHNS.Na/c1-3(5)2-4;2-1-3;/h1-2H2;3H;/q;;+1/p-1.
What are the key properties of sodium;2,3-dichloroprop-1-ene;thiocyanate?
sodium;2,3-dichloroprop-1-ene;thiocyanate has a molecular weight of 192.05 g/mol, XLogP of -1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,3-dichloroprop-1-ene;thiocyanate is sourced from PubChem (CID 174736995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).