S-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate

C17H28OS — CID 132517231

IUPACS-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate
SMILESCCSC(=O)[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C
InChIInChI=1S/C17H28OS/c1-6-19-15(18)17(5)12(2)9-10-13-14(17)8-7-11-16(13,3)4/h10,12,14H,6-9,11H2,1-5H3/t12-,14+,17+/m0/s1
InChIKeyZOBIGOMQYCGKLV-DXCKQFNASA-N
MW280.48 g/mol
LogP5.06
Rot. Bonds2

About S-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate

S-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate (PubChem CID 132517231) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is S-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate.

Molecular Properties

Compound NameS-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate
PubChem CID132517231
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC NameS-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate
SMILESCCSC(=O)[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C
InChIInChI=1S/C17H28OS/c1-6-19-15(18)17(5)12(2)9-10-13-14(17)8-7-11-16(13,3)4/h10,12,14H,6-9,11H2,1-5H3/t12-,14+,17+/m0/s1
InChIKeyZOBIGOMQYCGKLV-DXCKQFNASA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate?
The IUPAC name of S-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate (CID 132517231) is S-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate.
What is the SMILES notation for S-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate?
The canonical SMILES for S-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate is CCSC(=O)[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C.
What is the InChIKey of S-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate?
The InChIKey is ZOBIGOMQYCGKLV-DXCKQFNASA-N. The full InChI is InChI=1S/C17H28OS/c1-6-19-15(18)17(5)12(2)9-10-13-14(17)8-7-11-16(13,3)4/h10,12,14H,6-9,11H2,1-5H3/t12-,14+,17+/m0/s1.
What are the key properties of S-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate?
S-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate has a molecular weight of 280.48 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbothioate is sourced from PubChem (CID 132517231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).