S-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate

C16H20O2S2Sn — CID 177085561

IUPACS-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate
SMILESCCC(=O)S[Sn](SC(=O)CC)(C1C=CC=C1)C1C=CC=C1
InChIInChI=1S/2C5H5.2C3H6OS.Sn/c2*1-2-4-5-3-1;2*1-2-3(4)5;/h2*1-5H;2*2H2,1H3,(H,4,5);/q;;;;+2/p-2
InChIKeyJSDXKRJXZFUWKV-UHFFFAOYSA-L
MW427.18 g/mol
LogP4.76
Rot. Bonds6

About S-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate

S-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate (PubChem CID 177085561) has the molecular formula C16H20O2S2Sn and a molecular weight of 427.18 g/mol. Its IUPAC name is S-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate.

Molecular Properties

Compound NameS-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate
PubChem CID177085561
Molecular FormulaC16H20O2S2Sn
Molecular Weight427.18 g/mol
Exact Mass427.99
IUPAC NameS-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate
SMILESCCC(=O)S[Sn](SC(=O)CC)(C1C=CC=C1)C1C=CC=C1
InChIInChI=1S/2C5H5.2C3H6OS.Sn/c2*1-2-4-5-3-1;2*1-2-3(4)5;/h2*1-5H;2*2H2,1H3,(H,4,5);/q;;;;+2/p-2
InChIKeyJSDXKRJXZFUWKV-UHFFFAOYSA-L
XLogP4.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.18
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate
CID 177085574
S-hydroxy propanethioate
CID 173150014
S-chloro propanethioate
CID 23617897
S-(methylamino) propanethioate
CID 123915955
6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 149363120
S-tert-butyl propanethioate
CID 10374582
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70067342
5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one
CID 174721318
3-cyclopenta-2,4-dien-1-ylpropan-1-ol;bis(diethylazanide);hafnium
CID 158586112
1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 157098442
trimethyl(2-propanoylsulfanylethyl)azanium chloride
CID 3018012
bis(1-cyclopenta-2,4-dien-1-ylethanone);iron
CID 176507815

Frequently Asked Questions

What is the IUPAC name of S-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate?
The IUPAC name of S-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate (CID 177085561) is S-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate.
What is the SMILES notation for S-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate?
The canonical SMILES for S-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate is CCC(=O)S[Sn](SC(=O)CC)(C1C=CC=C1)C1C=CC=C1.
What is the InChIKey of S-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate?
The InChIKey is JSDXKRJXZFUWKV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5.2C3H6OS.Sn/c2*1-2-4-5-3-1;2*1-2-3(4)5;/h2*1-5H;2*2H2,1H3,(H,4,5);/q;;;;+2/p-2.
What are the key properties of S-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate?
S-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate has a molecular weight of 427.18 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate is sourced from PubChem (CID 177085561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).