S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate

C14H16O2S2Sn — CID 177085574

IUPACS-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate
SMILESCC(=O)S[Sn](SC(C)=O)(C1C=CC=C1)C1C=CC=C1
InChIInChI=1S/2C5H5.2C2H4OS.Sn/c2*1-2-4-5-3-1;2*1-2(3)4;/h2*1-5H;2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyWZHLNIYNLBISRP-UHFFFAOYSA-L
MW399.13 g/mol
LogP3.98
Rot. Bonds4

About S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate

S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate (PubChem CID 177085574) has the molecular formula C14H16O2S2Sn and a molecular weight of 399.13 g/mol. Its IUPAC name is S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate.

Molecular Properties

Compound NameS-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate
PubChem CID177085574
Molecular FormulaC14H16O2S2Sn
Molecular Weight399.13 g/mol
Exact Mass399.96
IUPAC NameS-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate
SMILESCC(=O)S[Sn](SC(C)=O)(C1C=CC=C1)C1C=CC=C1
InChIInChI=1S/2C5H5.2C2H4OS.Sn/c2*1-2-4-5-3-1;2*1-2(3)4;/h2*1-5H;2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyWZHLNIYNLBISRP-UHFFFAOYSA-L
XLogP3.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.13
LogP ≤ 53.98
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-[di(cyclopenta-2,4-dien-1-yl)-propanoylsulfanylstannyl] propanethioate
CID 177085561
bis(1-cyclopenta-2,4-dien-1-ylethanone);iron
CID 176507815
acetic acid;cyclohexa-3,5-diene-1,2-diol
CID 71339851
(E)-4-cyclopenta-2,4-dien-1-ylbut-3-en-2-one
CID 11986903
1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone
CID 15577447
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(2Z,4E,6Z,8E)-cyclonona-2,4,6,8-tetraen-1-yl]methyl acetate
CID 121011443
1-[(1S,2Z,4Z,6Z,8R)-9-azabicyclo[6.1.0]nona-2,4,6-trien-9-yl]ethanone
CID 13012599
1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone
CID 150946013
N-(2-acetamidoethyl)cyclopenta-2,4-diene-1-carboxamide
CID 102026166
1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one
CID 15771385
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70067342

Frequently Asked Questions

What is the IUPAC name of S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate?
The IUPAC name of S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate (CID 177085574) is S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate.
What is the SMILES notation for S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate?
The canonical SMILES for S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate is CC(=O)S[Sn](SC(C)=O)(C1C=CC=C1)C1C=CC=C1.
What is the InChIKey of S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate?
The InChIKey is WZHLNIYNLBISRP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5.2C2H4OS.Sn/c2*1-2-4-5-3-1;2*1-2(3)4;/h2*1-5H;2*1H3,(H,3,4);/q;;;;+2/p-2.
What are the key properties of S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate?
S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate has a molecular weight of 399.13 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[acetylsulfanyl-di(cyclopenta-2,4-dien-1-yl)stannyl] ethanethioate is sourced from PubChem (CID 177085574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).