[(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate

C20H24O2S — CID 163590389

IUPAC[(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CC4CC(S)C5CC(C2)[C@@]5(C4)C3)cc1
InChIInChI=1S/C20H24O2S/c1-12-2-4-14(5-3-12)18(21)22-19-8-13-6-17(23)16-7-15(10-19)20(16,9-13)11-19/h2-5,13,15-17,23H,6-11H2,1H3/t13?,15?,16?,17?,19?,20-/m1/s1
InChIKeyGPBFPIDYNXDXGS-UGNINOHGSA-N
MW328.48 g/mol
LogP4.42
Rot. Bonds2

About [(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate

[(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate (PubChem CID 163590389) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is [(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate
PubChem CID163590389
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name[(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CC4CC(S)C5CC(C2)[C@@]5(C4)C3)cc1
InChIInChI=1S/C20H24O2S/c1-12-2-4-14(5-3-12)18(21)22-19-8-13-6-17(23)16-7-15(10-19)20(16,9-13)11-19/h2-5,13,15-17,23H,6-11H2,1H3/t13?,15?,16?,17?,19?,20-/m1/s1
InChIKeyGPBFPIDYNXDXGS-UGNINOHGSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate?
The IUPAC name of [(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate (CID 163590389) is [(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate.
What is the SMILES notation for [(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate?
The canonical SMILES for [(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate is Cc1ccc(C(=O)OC23CC4CC(S)C5CC(C2)[C@@]5(C4)C3)cc1.
What is the InChIKey of [(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate?
The InChIKey is GPBFPIDYNXDXGS-UGNINOHGSA-N. The full InChI is InChI=1S/C20H24O2S/c1-12-2-4-14(5-3-12)18(21)22-19-8-13-6-17(23)16-7-15(10-19)20(16,9-13)11-19/h2-5,13,15-17,23H,6-11H2,1H3/t13?,15?,16?,17?,19?,20-/m1/s1.
What are the key properties of [(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate?
[(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate has a molecular weight of 328.48 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate is sourced from PubChem (CID 163590389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).