S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate

C13H18O2S — CID 11264912

IUPACS-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate
SMILESCCSC(=O)[C@@H]1C(C(C)=O)=C[C@H]2CCC[C@@H]12
InChIInChI=1S/C13H18O2S/c1-3-16-13(15)12-10-6-4-5-9(10)7-11(12)8(2)14/h7,9-10,12H,3-6H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyXJYRCVAGSDTKMT-FOGDFJRCSA-N
MW238.35 g/mol
LogP2.83
Rot. Bonds3

About S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate

S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate (PubChem CID 11264912) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate.

Molecular Properties

Compound NameS-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate
PubChem CID11264912
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC NameS-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate
SMILESCCSC(=O)[C@@H]1C(C(C)=O)=C[C@H]2CCC[C@@H]12
InChIInChI=1S/C13H18O2S/c1-3-16-13(15)12-10-6-4-5-9(10)7-11(12)8(2)14/h7,9-10,12H,3-6H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyXJYRCVAGSDTKMT-FOGDFJRCSA-N
XLogP2.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate?
The IUPAC name of S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate (CID 11264912) is S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate.
What is the SMILES notation for S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate?
The canonical SMILES for S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate is CCSC(=O)[C@@H]1C(C(C)=O)=C[C@H]2CCC[C@@H]12.
What is the InChIKey of S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate?
The InChIKey is XJYRCVAGSDTKMT-FOGDFJRCSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-16-13(15)12-10-6-4-5-9(10)7-11(12)8(2)14/h7,9-10,12H,3-6H2,1-2H3/t9-,10-,12+/m1/s1.
What are the key properties of S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate?
S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate has a molecular weight of 238.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (1S,3aS,6aR)-2-acetyl-1,3a,4,5,6,6a-hexahydropentalene-1-carbothioate is sourced from PubChem (CID 11264912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).