bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate

C22H28O4S2Sn — CID 23455101

IUPACbis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate
SMILESCOC(=O)CC[Sn+2]CCC(=O)OC.[S-]Cc1ccccc1.[S-]Cc1ccccc1
InChIInChI=1S/2C7H8S.2C4H7O2.Sn/c2*8-6-7-4-2-1-3-5-7;2*1-3-4(5)6-2;/h2*1-5,8H,6H2;2*1,3H2,2H3;/q;;;;+2/p-2
InChIKeyNSRQBRLJTRWGQB-UHFFFAOYSA-L
MW539.31 g/mol
LogP4.12
Rot. Bonds8

About bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate

bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate (PubChem CID 23455101) has the molecular formula C22H28O4S2Sn and a molecular weight of 539.31 g/mol. Its IUPAC name is bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate.

Molecular Properties

Compound Namebis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate
PubChem CID23455101
Molecular FormulaC22H28O4S2Sn
Molecular Weight539.31 g/mol
Exact Mass540.05
IUPAC Namebis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate
SMILESCOC(=O)CC[Sn+2]CCC(=O)OC.[S-]Cc1ccccc1.[S-]Cc1ccccc1
InChIInChI=1S/2C7H8S.2C4H7O2.Sn/c2*8-6-7-4-2-1-3-5-7;2*1-3-4(5)6-2;/h2*1-5,8H,6H2;2*1,3H2,2H3;/q;;;;+2/p-2
InChIKeyNSRQBRLJTRWGQB-UHFFFAOYSA-L
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.31
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate?
The IUPAC name of bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate (CID 23455101) is bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate.
What is the SMILES notation for bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate?
The canonical SMILES for bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate is COC(=O)CC[Sn+2]CCC(=O)OC.[S-]Cc1ccccc1.[S-]Cc1ccccc1.
What is the InChIKey of bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate?
The InChIKey is NSRQBRLJTRWGQB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8S.2C4H7O2.Sn/c2*8-6-7-4-2-1-3-5-7;2*1-3-4(5)6-2;/h2*1-5,8H,6H2;2*1,3H2,2H3;/q;;;;+2/p-2.
What are the key properties of bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate?
bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate has a molecular weight of 539.31 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxy-3-oxopropyl)tin(2+);phenylmethanethiolate is sourced from PubChem (CID 23455101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).