1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane

C23H28S — CID 4833599

IUPAC1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane
SMILESc1ccc2c(CSCCC34CC5CC(CC(C5)C3)C4)cccc2c1
InChIInChI=1S/C23H28S/c1-2-7-22-20(4-1)5-3-6-21(22)16-24-9-8-23-13-17-10-18(14-23)12-19(11-17)15-23/h1-7,17-19H,8-16H2
InChIKeyKCEYQDSCKXYSBV-UHFFFAOYSA-N
MW336.54 g/mol
LogP6.68
Rot. Bonds5

About 1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane

1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane (PubChem CID 4833599) has the molecular formula C23H28S and a molecular weight of 336.54 g/mol. Its IUPAC name is 1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane.

Molecular Properties

Compound Name1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane
PubChem CID4833599
Molecular FormulaC23H28S
Molecular Weight336.54 g/mol
Exact Mass336.19
IUPAC Name1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane
SMILESc1ccc2c(CSCCC34CC5CC(CC(C5)C3)C4)cccc2c1
InChIInChI=1S/C23H28S/c1-2-7-22-20(4-1)5-3-6-21(22)16-24-9-8-23-13-17-10-18(14-23)12-19(11-17)15-23/h1-7,17-19H,8-16H2
InChIKeyKCEYQDSCKXYSBV-UHFFFAOYSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane?
The IUPAC name of 1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane (CID 4833599) is 1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane.
What is the SMILES notation for 1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane?
The canonical SMILES for 1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane is c1ccc2c(CSCCC34CC5CC(CC(C5)C3)C4)cccc2c1.
What is the InChIKey of 1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane?
The InChIKey is KCEYQDSCKXYSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28S/c1-2-7-22-20(4-1)5-3-6-21(22)16-24-9-8-23-13-17-10-18(14-23)12-19(11-17)15-23/h1-7,17-19H,8-16H2.
What are the key properties of 1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane?
1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane has a molecular weight of 336.54 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]adamantane is sourced from PubChem (CID 4833599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).