potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate

C8H14KNO3S3 — CID 154707762

IUPACpotassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate
SMILESCC(C)N(C)C(=S)SC/C=C\S(=O)(=O)[O-].[K+]
InChIInChI=1S/C8H15NO3S3.K/c1-7(2)9(3)8(13)14-5-4-6-15(10,11)12;/h4,6-7H,5H2,1-3H3,(H,10,11,12);/q;+1/p-1/b6-4-;
InChIKeyNEQDPKONZSWGCV-YHSAGPEESA-M
MW307.50 g/mol
LogP-1.59
Rot. Bonds4

About potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate

potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate (PubChem CID 154707762) has the molecular formula C8H14KNO3S3 and a molecular weight of 307.50 g/mol. Its IUPAC name is potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate.

Molecular Properties

Compound Namepotassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate
PubChem CID154707762
Molecular FormulaC8H14KNO3S3
Molecular Weight307.50 g/mol
Exact Mass306.98
IUPAC Namepotassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate
SMILESCC(C)N(C)C(=S)SC/C=C\S(=O)(=O)[O-].[K+]
InChIInChI=1S/C8H15NO3S3.K/c1-7(2)9(3)8(13)14-5-4-6-15(10,11)12;/h4,6-7H,5H2,1-3H3,(H,10,11,12);/q;+1/p-1/b6-4-;
InChIKeyNEQDPKONZSWGCV-YHSAGPEESA-M
XLogP-1.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate?
The IUPAC name of potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate (CID 154707762) is potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate.
What is the SMILES notation for potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate?
The canonical SMILES for potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate is CC(C)N(C)C(=S)SC/C=C\S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate?
The InChIKey is NEQDPKONZSWGCV-YHSAGPEESA-M. The full InChI is InChI=1S/C8H15NO3S3.K/c1-7(2)9(3)8(13)14-5-4-6-15(10,11)12;/h4,6-7H,5H2,1-3H3,(H,10,11,12);/q;+1/p-1/b6-4-;.
What are the key properties of potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate?
potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate has a molecular weight of 307.50 g/mol, XLogP of -1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate is sourced from PubChem (CID 154707762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).