O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate

C22H30OS — CID 158318634

IUPACO-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate
SMILESCCC(C)c1cccc(OC(=S)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H30OS/c1-3-15(2)19-5-4-6-20(10-19)23-21(24)14-22-11-16-7-17(12-22)9-18(8-16)13-22/h4-6,10,15-18H,3,7-9,11-14H2,1-2H3
InChIKeyATKICORMDPXSQF-UHFFFAOYSA-N
MW342.55 g/mol
LogP6.51
Rot. Bonds5

About O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate

O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate (PubChem CID 158318634) has the molecular formula C22H30OS and a molecular weight of 342.55 g/mol. Its IUPAC name is O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate.

Molecular Properties

Compound NameO-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate
PubChem CID158318634
Molecular FormulaC22H30OS
Molecular Weight342.55 g/mol
Exact Mass342.20
IUPAC NameO-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate
SMILESCCC(C)c1cccc(OC(=S)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H30OS/c1-3-15(2)19-5-4-6-20(10-19)23-21(24)14-22-11-16-7-17(12-22)9-18(8-16)13-22/h4-6,10,15-18H,3,7-9,11-14H2,1-2H3
InChIKeyATKICORMDPXSQF-UHFFFAOYSA-N
XLogP6.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.55
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Adamantanecarboxylic acid, m-tolyl ester
CID 51830
Benzene, 1-((2-(4-(1-methylethyl)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 595030
Benzene, 1,1'-(1,2-ethanediyl)bis(3-phenoxy-
CID 3046200
7-methyl-2-p-tolyl-4H-chromene-4-thione
CID 46232005
4-(1-Adamantyl)phenyl acetate
CID 269932
Benzene, 1-((2-methyl-2-phenylpropoxy)methyl)-3-phenoxy-
CID 3067114
1,1'-Biphenyl, 4-(1,1-dimethyl-2-((3-phenoxyphenyl)methoxy)ethyl)-
CID 3067172
Benzene, 1-((2-(4-phenoxyphenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067181
1-(2-Methoxy-5-phenylphenyl)adamantane
CID 67688498
Uvarisesquiterpene B
CID 189474
1-Phenoxyadamantane
CID 269931
7-Methyl-2-phenylchromene-4-thione
CID 15120965

Frequently Asked Questions

What is the IUPAC name of O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate?
The IUPAC name of O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate (CID 158318634) is O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate.
What is the SMILES notation for O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate?
The canonical SMILES for O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate is CCC(C)c1cccc(OC(=S)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate?
The InChIKey is ATKICORMDPXSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30OS/c1-3-15(2)19-5-4-6-20(10-19)23-21(24)14-22-11-16-7-17(12-22)9-18(8-16)13-22/h4-6,10,15-18H,3,7-9,11-14H2,1-2H3.
What are the key properties of O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate?
O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate has a molecular weight of 342.55 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate is sourced from PubChem (CID 158318634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).