2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate

C30H34O2S — CID 88949598

IUPAC2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate
SMILESCC(C)(OC(=O)CSCc1c2ccccc2cc2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34O2S/c1-29(2,30-15-20-11-21(16-30)13-22(12-20)17-30)32-28(31)19-33-18-27-25-9-5-3-7-23(25)14-24-8-4-6-10-26(24)27/h3-10,14,20-22H,11-13,15-19H2,1-2H3
InChIKeyNJHCLRWRZHPWGS-UHFFFAOYSA-N
MW458.67 g/mol
LogP7.76
Rot. Bonds6

About 2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate

2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate (PubChem CID 88949598) has the molecular formula C30H34O2S and a molecular weight of 458.67 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate
PubChem CID88949598
Molecular FormulaC30H34O2S
Molecular Weight458.67 g/mol
Exact Mass458.23
IUPAC Name2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate
SMILESCC(C)(OC(=O)CSCc1c2ccccc2cc2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34O2S/c1-29(2,30-15-20-11-21(16-30)13-22(12-20)17-30)32-28(31)19-33-18-27-25-9-5-3-7-23(25)14-24-8-4-6-10-26(24)27/h3-10,14,20-22H,11-13,15-19H2,1-2H3
InChIKeyNJHCLRWRZHPWGS-UHFFFAOYSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate (CID 88949598) is 2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate is CC(C)(OC(=O)CSCc1c2ccccc2cc2ccccc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate?
The InChIKey is NJHCLRWRZHPWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O2S/c1-29(2,30-15-20-11-21(16-30)13-22(12-20)17-30)32-28(31)19-33-18-27-25-9-5-3-7-23(25)14-24-8-4-6-10-26(24)27/h3-10,14,20-22H,11-13,15-19H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate?
2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate has a molecular weight of 458.67 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate is sourced from PubChem (CID 88949598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).