1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane

C19H26OS — CID 142421276

IUPAC1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane
SMILESCOc1ccc(SCCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H26OS/c1-20-17-2-4-18(5-3-17)21-7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h2-5,14-16H,6-13H2,1H3
InChIKeyHVRZESRPTVUQDB-UHFFFAOYSA-N
MW302.48 g/mol
LogP5.39
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane

1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane (PubChem CID 142421276) has the molecular formula C19H26OS and a molecular weight of 302.48 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane
PubChem CID142421276
Molecular FormulaC19H26OS
Molecular Weight302.48 g/mol
Exact Mass302.17
IUPAC Name1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane
SMILESCOc1ccc(SCCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H26OS/c1-20-17-2-4-18(5-3-17)21-7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h2-5,14-16H,6-13H2,1H3
InChIKeyHVRZESRPTVUQDB-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.48
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane?
The IUPAC name of 1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane (CID 142421276) is 1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane?
The canonical SMILES for 1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane is COc1ccc(SCCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane?
The InChIKey is HVRZESRPTVUQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26OS/c1-20-17-2-4-18(5-3-17)21-7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h2-5,14-16H,6-13H2,1H3.
What are the key properties of 1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane?
1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane has a molecular weight of 302.48 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane is sourced from PubChem (CID 142421276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).