potassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid

C9H18KO4S+ — CID 54601663

IUPACpotassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid
SMILESCCOC(COC(=O)S)COC(C)C.[K+]
InChIInChI=1S/C9H18O4S.K/c1-4-11-8(5-12-7(2)3)6-13-9(10)14;/h7-8H,4-6H2,1-3H3,(H,10,14);/q;+1
InChIKeySLSINDYLFZAQQP-UHFFFAOYSA-N
MW261.40 g/mol
LogP-1.11
Rot. Bonds7

About potassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid

potassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid (PubChem CID 54601663) has the molecular formula C9H18KO4S+ and a molecular weight of 261.40 g/mol. Its IUPAC name is potassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid.

Molecular Properties

Compound Namepotassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid
PubChem CID54601663
Molecular FormulaC9H18KO4S+
Molecular Weight261.40 g/mol
Exact Mass261.06
IUPAC Namepotassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid
SMILESCCOC(COC(=O)S)COC(C)C.[K+]
InChIInChI=1S/C9H18O4S.K/c1-4-11-8(5-12-7(2)3)6-13-9(10)14;/h7-8H,4-6H2,1-3H3,(H,10,14);/q;+1
InChIKeySLSINDYLFZAQQP-UHFFFAOYSA-N
XLogP-1.11
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.40
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid?
The IUPAC name of potassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid (CID 54601663) is potassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid.
What is the SMILES notation for potassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid?
The canonical SMILES for potassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid is CCOC(COC(=O)S)COC(C)C.[K+].
What is the InChIKey of potassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid?
The InChIKey is SLSINDYLFZAQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S.K/c1-4-11-8(5-12-7(2)3)6-13-9(10)14;/h7-8H,4-6H2,1-3H3,(H,10,14);/q;+1.
What are the key properties of potassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid?
potassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid has a molecular weight of 261.40 g/mol, XLogP of -1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2-ethoxy-3-propan-2-yloxypropoxy)methanethioic S-acid is sourced from PubChem (CID 54601663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).