2-methanethioylpentanoate;trimethylstannanylium

C9H18O2SSn — CID 88795185

IUPAC2-methanethioylpentanoate;trimethylstannanylium
SMILESCCCC(C=S)C(=O)[O-].C[Sn+](C)C
InChIInChI=1S/C6H10O2S.3CH3.Sn/c1-2-3-5(4-9)6(7)8;;;;/h4-5H,2-3H2,1H3,(H,7,8);3*1H3;/q;;;;+1/p-1
InChIKeySLQBJWVFJCSRIK-UHFFFAOYSA-M
MW309.02 g/mol
LogP1.52
Rot. Bonds4

About 2-methanethioylpentanoate;trimethylstannanylium

2-methanethioylpentanoate;trimethylstannanylium (PubChem CID 88795185) has the molecular formula C9H18O2SSn and a molecular weight of 309.02 g/mol. Its IUPAC name is 2-methanethioylpentanoate;trimethylstannanylium.

Molecular Properties

Compound Name2-methanethioylpentanoate;trimethylstannanylium
PubChem CID88795185
Molecular FormulaC9H18O2SSn
Molecular Weight309.02 g/mol
Exact Mass310.00
IUPAC Name2-methanethioylpentanoate;trimethylstannanylium
SMILESCCCC(C=S)C(=O)[O-].C[Sn+](C)C
InChIInChI=1S/C6H10O2S.3CH3.Sn/c1-2-3-5(4-9)6(7)8;;;;/h4-5H,2-3H2,1H3,(H,7,8);3*1H3;/q;;;;+1/p-1
InChIKeySLQBJWVFJCSRIK-UHFFFAOYSA-M
XLogP1.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.02
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanethioylpentanoate;trimethylstannanylium?
The IUPAC name of 2-methanethioylpentanoate;trimethylstannanylium (CID 88795185) is 2-methanethioylpentanoate;trimethylstannanylium.
What is the SMILES notation for 2-methanethioylpentanoate;trimethylstannanylium?
The canonical SMILES for 2-methanethioylpentanoate;trimethylstannanylium is CCCC(C=S)C(=O)[O-].C[Sn+](C)C.
What is the InChIKey of 2-methanethioylpentanoate;trimethylstannanylium?
The InChIKey is SLQBJWVFJCSRIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O2S.3CH3.Sn/c1-2-3-5(4-9)6(7)8;;;;/h4-5H,2-3H2,1H3,(H,7,8);3*1H3;/q;;;;+1/p-1.
What are the key properties of 2-methanethioylpentanoate;trimethylstannanylium?
2-methanethioylpentanoate;trimethylstannanylium has a molecular weight of 309.02 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanethioylpentanoate;trimethylstannanylium is sourced from PubChem (CID 88795185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).