[2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate

C16H24O4S — CID 170100618

IUPAC[2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate
SMILESCSCCOC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O4S/c1-21-3-2-19-14(17)10-20-15(18)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,2-10H2,1H3
InChIKeyRHENEJOADHKEEM-UHFFFAOYSA-N
MW312.43 g/mol
LogP2.65
Rot. Bonds6

About [2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate

[2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 170100618) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is [2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID170100618
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name[2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate
SMILESCSCCOC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O4S/c1-21-3-2-19-14(17)10-20-15(18)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,2-10H2,1H3
InChIKeyRHENEJOADHKEEM-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.65
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-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate (CID 170100618) is [2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate is CSCCOC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is RHENEJOADHKEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-21-3-2-19-14(17)10-20-15(18)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,2-10H2,1H3.
What are the key properties of [2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate?
[2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 312.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 170100618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).