3-cyanopropylsulfanyl sulfate

C4H6NO4S2- — CID 23326238

IUPAC3-cyanopropylsulfanyl sulfate
SMILESN#CCCCSOS(=O)(=O)[O-]
InChIInChI=1S/C4H7NO4S2/c5-3-1-2-4-10-9-11(6,7)8/h1-2,4H2,(H,6,7,8)/p-1
InChIKeyIXKXWHGEXXRXOA-UHFFFAOYSA-M
MW196.23 g/mol
LogP0.42
Rot. Bonds5

About 3-cyanopropylsulfanyl sulfate

3-cyanopropylsulfanyl sulfate (PubChem CID 23326238) has the molecular formula C4H6NO4S2- and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-cyanopropylsulfanyl sulfate.

Molecular Properties

Compound Name3-cyanopropylsulfanyl sulfate
PubChem CID23326238
Molecular FormulaC4H6NO4S2-
Molecular Weight196.23 g/mol
Exact Mass195.97
IUPAC Name3-cyanopropylsulfanyl sulfate
SMILESN#CCCCSOS(=O)(=O)[O-]
InChIInChI=1S/C4H7NO4S2/c5-3-1-2-4-10-9-11(6,7)8/h1-2,4H2,(H,6,7,8)/p-1
InChIKeyIXKXWHGEXXRXOA-UHFFFAOYSA-M
XLogP0.42
TPSA90.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyanopropylsulfanyl sulfate?
The IUPAC name of 3-cyanopropylsulfanyl sulfate (CID 23326238) is 3-cyanopropylsulfanyl sulfate.
What is the SMILES notation for 3-cyanopropylsulfanyl sulfate?
The canonical SMILES for 3-cyanopropylsulfanyl sulfate is N#CCCCSOS(=O)(=O)[O-].
What is the InChIKey of 3-cyanopropylsulfanyl sulfate?
The InChIKey is IXKXWHGEXXRXOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7NO4S2/c5-3-1-2-4-10-9-11(6,7)8/h1-2,4H2,(H,6,7,8)/p-1.
What are the key properties of 3-cyanopropylsulfanyl sulfate?
3-cyanopropylsulfanyl sulfate has a molecular weight of 196.23 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropylsulfanyl sulfate is sourced from PubChem (CID 23326238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).