potassium butan-2-yloxymethanethioate

C5H9KO2S — CID 23694861

IUPACpotassium butan-2-yloxymethanethioate
SMILESCCC(C)OC(=O)[S-].[K+]
InChIInChI=1S/C5H10O2S.K/c1-3-4(2)7-5(6)8;/h4H,3H2,1-2H3,(H,6,8);/q;+1/p-1
InChIKeyQTWYOQFJBSSHNX-UHFFFAOYSA-M
MW172.29 g/mol
LogP-1.53
Rot. Bonds2

About potassium butan-2-yloxymethanethioate

potassium butan-2-yloxymethanethioate (PubChem CID 23694861) has the molecular formula C5H9KO2S and a molecular weight of 172.29 g/mol. Its IUPAC name is potassium butan-2-yloxymethanethioate.

Molecular Properties

Compound Namepotassium butan-2-yloxymethanethioate
PubChem CID23694861
Molecular FormulaC5H9KO2S
Molecular Weight172.29 g/mol
Exact Mass172.00
IUPAC Namepotassium butan-2-yloxymethanethioate
SMILESCCC(C)OC(=O)[S-].[K+]
InChIInChI=1S/C5H10O2S.K/c1-3-4(2)7-5(6)8;/h4H,3H2,1-2H3,(H,6,8);/q;+1/p-1
InChIKeyQTWYOQFJBSSHNX-UHFFFAOYSA-M
XLogP-1.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372
butan-2-yl butan-2-yloxycarbonyl carbonate
CID 11183557
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
butan-2-yl N-methylsulfanylcarbamate
CID 139310202
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
butan-2-yl 2-chloropropanoate
CID 519977
2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid
CID 88667678

Frequently Asked Questions

What is the IUPAC name of potassium butan-2-yloxymethanethioate?
The IUPAC name of potassium butan-2-yloxymethanethioate (CID 23694861) is potassium butan-2-yloxymethanethioate.
What is the SMILES notation for potassium butan-2-yloxymethanethioate?
The canonical SMILES for potassium butan-2-yloxymethanethioate is CCC(C)OC(=O)[S-].[K+].
What is the InChIKey of potassium butan-2-yloxymethanethioate?
The InChIKey is QTWYOQFJBSSHNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O2S.K/c1-3-4(2)7-5(6)8;/h4H,3H2,1-2H3,(H,6,8);/q;+1/p-1.
What are the key properties of potassium butan-2-yloxymethanethioate?
potassium butan-2-yloxymethanethioate has a molecular weight of 172.29 g/mol, XLogP of -1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium butan-2-yloxymethanethioate is sourced from PubChem (CID 23694861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).