propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate

C19H30O3S — CID 161109347

IUPACpropan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate
SMILESCC(=O)SC(CCC12CC3CC(CC(C3)C1)C2)C(=O)OC(C)C
InChIInChI=1S/C19H30O3S/c1-12(2)22-18(21)17(23-13(3)20)4-5-19-9-14-6-15(10-19)8-16(7-14)11-19/h12,14-17H,4-11H2,1-3H3
InChIKeyXJVBJHWXYBNIDK-UHFFFAOYSA-N
MW338.51 g/mol
LogP4.58
Rot. Bonds6

About propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate

propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate (PubChem CID 161109347) has the molecular formula C19H30O3S and a molecular weight of 338.51 g/mol. Its IUPAC name is propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate
PubChem CID161109347
Molecular FormulaC19H30O3S
Molecular Weight338.51 g/mol
Exact Mass338.19
IUPAC Namepropan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate
SMILESCC(=O)SC(CCC12CC3CC(CC(C3)C1)C2)C(=O)OC(C)C
InChIInChI=1S/C19H30O3S/c1-12(2)22-18(21)17(23-13(3)20)4-5-19-9-14-6-15(10-19)8-16(7-14)11-19/h12,14-17H,4-11H2,1-3H3
InChIKeyXJVBJHWXYBNIDK-UHFFFAOYSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate?
The IUPAC name of propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate (CID 161109347) is propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate.
What is the SMILES notation for propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate?
The canonical SMILES for propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate is CC(=O)SC(CCC12CC3CC(CC(C3)C1)C2)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate?
The InChIKey is XJVBJHWXYBNIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3S/c1-12(2)22-18(21)17(23-13(3)20)4-5-19-9-14-6-15(10-19)8-16(7-14)11-19/h12,14-17H,4-11H2,1-3H3.
What are the key properties of propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate?
propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate has a molecular weight of 338.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate is sourced from PubChem (CID 161109347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).