1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane

C22H34S2 — CID 172738177

IUPAC1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane
SMILESC(CSC12CC3CC(CC(C3)C1)C2)SC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H34S2/c1(23-21-9-15-3-16(10-21)5-17(4-15)11-21)2-24-22-12-18-6-19(13-22)8-20(7-18)14-22/h15-20H,1-14H2
InChIKeyISPQKHVZZHWQQN-UHFFFAOYSA-N
MW362.65 g/mol
LogP6.39
Rot. Bonds5

About 1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane

1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane (PubChem CID 172738177) has the molecular formula C22H34S2 and a molecular weight of 362.65 g/mol. Its IUPAC name is 1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane.

Molecular Properties

Compound Name1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane
PubChem CID172738177
Molecular FormulaC22H34S2
Molecular Weight362.65 g/mol
Exact Mass362.21
IUPAC Name1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane
SMILESC(CSC12CC3CC(CC(C3)C1)C2)SC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H34S2/c1(23-21-9-15-3-16(10-21)5-17(4-15)11-21)2-24-22-12-18-6-19(13-22)8-20(7-18)14-22/h15-20H,1-14H2
InChIKeyISPQKHVZZHWQQN-UHFFFAOYSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-adamantylsulfanyl)ethylsulfanyl]adamantane?
The IUPAC name of 1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane (CID 172738177) is 1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane.
What is the SMILES notation for 1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane?
The canonical SMILES for 1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane is C(CSC12CC3CC(CC(C3)C1)C2)SC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane?
The InChIKey is ISPQKHVZZHWQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34S2/c1(23-21-9-15-3-16(10-21)5-17(4-15)11-21)2-24-22-12-18-6-19(13-22)8-20(7-18)14-22/h15-20H,1-14H2.
What are the key properties of 1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane?
1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane has a molecular weight of 362.65 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantylsulfanyl)ethylsulfanyl]adamantane is sourced from PubChem (CID 172738177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).