[(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate

C21H26O2S — CID 164686680

IUPAC[(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate
SMILESCC(=O)O/C(=C\SCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26O2S/c1-15(22)23-20(14-24-13-16-5-3-2-4-6-16)21-10-17-7-18(11-21)9-19(8-17)12-21/h2-6,14,17-19H,7-13H2,1H3/b20-14-
InChIKeyHMDSHGZJRPLJMV-ZHZULCJRSA-N
MW342.50 g/mol
LogP5.54
Rot. Bonds5

About [(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate

[(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate (PubChem CID 164686680) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is [(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate.

Molecular Properties

Compound Name[(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate
PubChem CID164686680
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name[(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate
SMILESCC(=O)O/C(=C\SCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26O2S/c1-15(22)23-20(14-24-13-16-5-3-2-4-6-16)21-10-17-7-18(11-21)9-19(8-17)12-21/h2-6,14,17-19H,7-13H2,1H3/b20-14-
InChIKeyHMDSHGZJRPLJMV-ZHZULCJRSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(Phenylthio)acetic acid, 1-adamantylmethyl ester
CID 531730
(Phenylthio)acetic acid, 2-(1-adamantyl)ethyl ester
CID 531731
(3-Phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate
CID 59440584
2-(1-Adamantyl)propan-2-yl 2-(anthracen-2-ylmethylsulfanyl)acetate
CID 88949539
2-(1-Adamantyl)propan-2-yl 2-(anthracen-1-ylmethylsulfanyl)acetate
CID 88949560
2-(1-Adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate
CID 88949598
[4-(Adamantane-1-carbonyloxy)-3,5-dimethylcyclohexa-1,3-dien-1-yl]-diphenylsulfanium
CID 140655033
(3-Phenyl-1-adamantyl) propanoate
CID 174574955
[(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate
CID 102443579

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate?
The IUPAC name of [(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate (CID 164686680) is [(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate.
What is the SMILES notation for [(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate?
The canonical SMILES for [(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate is CC(=O)O/C(=C\SCc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate?
The InChIKey is HMDSHGZJRPLJMV-ZHZULCJRSA-N. The full InChI is InChI=1S/C21H26O2S/c1-15(22)23-20(14-24-13-16-5-3-2-4-6-16)21-10-17-7-18(11-21)9-19(8-17)12-21/h2-6,14,17-19H,7-13H2,1H3/b20-14-.
What are the key properties of [(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate?
[(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate has a molecular weight of 342.50 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate is sourced from PubChem (CID 164686680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).