2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate

C19H30O4S — CID 170100615

IUPAC2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate
SMILESCSCCOC(=O)C12CC3CC(CC(OC(=O)C(C)(C)C)(C3)C1)C2
InChIInChI=1S/C19H30O4S/c1-17(2,3)15(20)23-19-10-13-7-14(11-19)9-18(8-13,12-19)16(21)22-5-6-24-4/h13-14H,5-12H2,1-4H3
InChIKeyQVAWUGKOCYJXJX-UHFFFAOYSA-N
MW354.51 g/mol
LogP3.82
Rot. Bonds5

About 2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate

2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate (PubChem CID 170100615) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is 2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate
PubChem CID170100615
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate
SMILESCSCCOC(=O)C12CC3CC(CC(OC(=O)C(C)(C)C)(C3)C1)C2
InChIInChI=1S/C19H30O4S/c1-17(2,3)15(20)23-19-10-13-7-14(11-19)9-18(8-13,12-19)16(21)22-5-6-24-4/h13-14H,5-12H2,1-4H3
InChIKeyQVAWUGKOCYJXJX-UHFFFAOYSA-N
XLogP3.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate (CID 170100615) is 2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate is CSCCOC(=O)C12CC3CC(CC(OC(=O)C(C)(C)C)(C3)C1)C2.
What is the InChIKey of 2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate?
The InChIKey is QVAWUGKOCYJXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4S/c1-17(2,3)15(20)23-19-10-13-7-14(11-19)9-18(8-13,12-19)16(21)22-5-6-24-4/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate?
2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate has a molecular weight of 354.51 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 170100615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).