[(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate

C12H20S2 — CID 59062060

IUPAC[(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate
SMILESC=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1SC(C)=S
InChIInChI=1S/C12H20S2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12+/m1/s1
InChIKeyAEHOBQZWODVJCN-USWWRNFRSA-N
MW228.43 g/mol
LogP4.45
Rot. Bonds2

About [(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate

[(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate (PubChem CID 59062060) has the molecular formula C12H20S2 and a molecular weight of 228.43 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate
PubChem CID59062060
Molecular FormulaC12H20S2
Molecular Weight228.43 g/mol
Exact Mass228.10
IUPAC Name[(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate
SMILESC=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1SC(C)=S
InChIInChI=1S/C12H20S2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12+/m1/s1
InChIKeyAEHOBQZWODVJCN-USWWRNFRSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate?
The IUPAC name of [(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate (CID 59062060) is [(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate is C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1SC(C)=S.
What is the InChIKey of [(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate?
The InChIKey is AEHOBQZWODVJCN-USWWRNFRSA-N. The full InChI is InChI=1S/C12H20S2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12+/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate?
[(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate has a molecular weight of 228.43 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] ethanedithioate is sourced from PubChem (CID 59062060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).