S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate

C19H23ClO2S — CID 52916151

IUPACS-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate
SMILESCCSC(=O)[C@]1(C)[C@@H](C(=O)c2ccc(Cl)cc2)C[C@H]2CCC[C@H]21
InChIInChI=1S/C19H23ClO2S/c1-3-23-18(22)19(2)15-6-4-5-13(15)11-16(19)17(21)12-7-9-14(20)10-8-12/h7-10,13,15-16H,3-6,11H2,1-2H3/t13-,15-,16-,19+/m1/s1
InChIKeyXYCLTQAOWLDKPQ-ZIGSKRJUSA-N
MW350.91 g/mol
LogP5.24
Rot. Bonds4

About S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate

S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate (PubChem CID 52916151) has the molecular formula C19H23ClO2S and a molecular weight of 350.91 g/mol. Its IUPAC name is S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate.

Molecular Properties

Compound NameS-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate
PubChem CID52916151
Molecular FormulaC19H23ClO2S
Molecular Weight350.91 g/mol
Exact Mass350.11
IUPAC NameS-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate
SMILESCCSC(=O)[C@]1(C)[C@@H](C(=O)c2ccc(Cl)cc2)C[C@H]2CCC[C@H]21
InChIInChI=1S/C19H23ClO2S/c1-3-23-18(22)19(2)15-6-4-5-13(15)11-16(19)17(21)12-7-9-14(20)10-8-12/h7-10,13,15-16H,3-6,11H2,1-2H3/t13-,15-,16-,19+/m1/s1
InChIKeyXYCLTQAOWLDKPQ-ZIGSKRJUSA-N
XLogP5.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.91
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate 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 S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate?
The IUPAC name of S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate (CID 52916151) is S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate.
What is the SMILES notation for S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate?
The canonical SMILES for S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate is CCSC(=O)[C@]1(C)[C@@H](C(=O)c2ccc(Cl)cc2)C[C@H]2CCC[C@H]21.
What is the InChIKey of S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate?
The InChIKey is XYCLTQAOWLDKPQ-ZIGSKRJUSA-N. The full InChI is InChI=1S/C19H23ClO2S/c1-3-23-18(22)19(2)15-6-4-5-13(15)11-16(19)17(21)12-7-9-14(20)10-8-12/h7-10,13,15-16H,3-6,11H2,1-2H3/t13-,15-,16-,19+/m1/s1.
What are the key properties of S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate?
S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate has a molecular weight of 350.91 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (1S,2S,3aR,6aR)-2-(4-chlorobenzoyl)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carbothioate is sourced from PubChem (CID 52916151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).