(2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate

C28H30O2S — CID 88949545

IUPAC(2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate
SMILESCC1(OC(=O)CSCc2c3ccccc3cc3ccccc23)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H30O2S/c1-28(22-11-18-10-19(13-22)14-23(28)12-18)30-27(29)17-31-16-26-24-8-4-2-6-20(24)15-21-7-3-5-9-25(21)26/h2-9,15,18-19,22-23H,10-14,16-17H2,1H3
InChIKeyPTGSIXUTQMOWAM-UHFFFAOYSA-N
MW430.61 g/mol
LogP6.98
Rot. Bonds5

About (2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate

(2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate (PubChem CID 88949545) has the molecular formula C28H30O2S and a molecular weight of 430.61 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate
PubChem CID88949545
Molecular FormulaC28H30O2S
Molecular Weight430.61 g/mol
Exact Mass430.20
IUPAC Name(2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate
SMILESCC1(OC(=O)CSCc2c3ccccc3cc3ccccc23)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H30O2S/c1-28(22-11-18-10-19(13-22)14-23(28)12-18)30-27(29)17-31-16-26-24-8-4-2-6-20(24)15-21-7-3-5-9-25(21)26/h2-9,15,18-19,22-23H,10-14,16-17H2,1H3
InChIKeyPTGSIXUTQMOWAM-UHFFFAOYSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 56.98
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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Related Compounds

2-[Naphthalen-1-yl-phenyl-(4-phenylphenyl)methyl]sulfanylacetic acid
CID 232885
23-Hexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaenyl acetate
CID 102168827
3-Naphthalen-2-yl-2-tritylsulfanylpropanoic acid
CID 21957051
2-(Dinaphthalen-2-ylmethylsulfanyl)acetic acid
CID 23372979
Methyl 23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene-24-carboxylate
CID 23400775
Methyl 2-(dinaphthalen-2-ylmethylsulfanyl)acetate
CID 53713823
2-Naphthylethoxycarbonylmethyl sulfide
CID 53755664
Tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate
CID 67860043
Methyl 2-(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate
CID 70222689
Ethyl 2-(1-ethoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-3-naphthalen-2-ylpropanoate
CID 70225028
1-(2-Cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate
CID 88904857
2-Cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate
CID 88904994

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate?
The IUPAC name of (2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate (CID 88949545) is (2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate is CC1(OC(=O)CSCc2c3ccccc3cc3ccccc23)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate?
The InChIKey is PTGSIXUTQMOWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O2S/c1-28(22-11-18-10-19(13-22)14-23(28)12-18)30-27(29)17-31-16-26-24-8-4-2-6-20(24)15-21-7-3-5-9-25(21)26/h2-9,15,18-19,22-23H,10-14,16-17H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate?
(2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate has a molecular weight of 430.61 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-(anthracen-9-ylmethylsulfanyl)acetate is sourced from PubChem (CID 88949545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).