1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane

C16H28OS — CID 91546698

IUPAC1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane
SMILESCCC12CC3CC(C1)CC(CCOCSC)(C3)C2
InChIInChI=1S/C16H28OS/c1-3-15-7-13-6-14(8-15)10-16(9-13,11-15)4-5-17-12-18-2/h13-14H,3-12H2,1-2H3
InChIKeyHFDPLRYWZLXDQD-UHFFFAOYSA-N
MW268.47 g/mol
LogP4.71
Rot. Bonds6

About 1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane

1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane (PubChem CID 91546698) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane.

Molecular Properties

Compound Name1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane
PubChem CID91546698
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane
SMILESCCC12CC3CC(C1)CC(CCOCSC)(C3)C2
InChIInChI=1S/C16H28OS/c1-3-15-7-13-6-14(8-15)10-16(9-13,11-15)4-5-17-12-18-2/h13-14H,3-12H2,1-2H3
InChIKeyHFDPLRYWZLXDQD-UHFFFAOYSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane?
The IUPAC name of 1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane (CID 91546698) is 1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane.
What is the SMILES notation for 1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane?
The canonical SMILES for 1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane is CCC12CC3CC(C1)CC(CCOCSC)(C3)C2.
What is the InChIKey of 1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane?
The InChIKey is HFDPLRYWZLXDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28OS/c1-3-15-7-13-6-14(8-15)10-16(9-13,11-15)4-5-17-12-18-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane?
1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane has a molecular weight of 268.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(methylsulfanylmethoxy)ethyl]adamantane is sourced from PubChem (CID 91546698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).