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

C16H28S2 — CID 91169752

IUPAC1-ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane
SMILESCCC12CC3CC(C1)CC(CCSCSC)(C3)C2
InChIInChI=1S/C16H28S2/c1-3-15-7-13-6-14(8-15)10-16(9-13,11-15)4-5-18-12-17-2/h13-14H,3-12H2,1-2H3
InChIKeyJBYIEZPFRIFOMI-UHFFFAOYSA-N
MW284.53 g/mol
LogP5.43
Rot. Bonds6

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

1-ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane (PubChem CID 91169752) has the molecular formula C16H28S2 and a molecular weight of 284.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane.

Molecular Properties

Compound Name1-ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane
PubChem CID91169752
Molecular FormulaC16H28S2
Molecular Weight284.53 g/mol
Exact Mass284.16
IUPAC Name1-ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane
SMILESCCC12CC3CC(C1)CC(CCSCSC)(C3)C2
InChIInChI=1S/C16H28S2/c1-3-15-7-13-6-14(8-15)10-16(9-13,11-15)4-5-18-12-17-2/h13-14H,3-12H2,1-2H3
InChIKeyJBYIEZPFRIFOMI-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.53
LogP ≤ 55.43
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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Related Compounds

1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
2-(1-Adamantyl)-1,3-dithiane
CID 11322792
1-(2-Hexylsulfanylethynyl)adamantane
CID 135086082
Methyl 1-adamantanecarbodithioate
CID 13773324
(3,5-Dimethyl-1-adamantyl)-dimethylsulfanium
CID 58085544
1-(Propylsulfanylmethyl)adamantane
CID 70851634
1-Methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane
CID 91249241
1-(Methylsulfanylmethylsulfanyl)adamantane
CID 91472444
1,3-Dimethyl-5-methylsulfanyladamantane
CID 123993452
2-Methyl-5-[2-(4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]-1,3-dithiane
CID 124025537
1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-Bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
CID 126492158
1-[2-[10-[3,4-Bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
CID 126492159

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane?
The IUPAC name of 1-ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane (CID 91169752) is 1-ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane.
What is the SMILES notation for 1-ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane?
The canonical SMILES for 1-ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane is CCC12CC3CC(C1)CC(CCSCSC)(C3)C2.
What is the InChIKey of 1-ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane?
The InChIKey is JBYIEZPFRIFOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S2/c1-3-15-7-13-6-14(8-15)10-16(9-13,11-15)4-5-18-12-17-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane?
1-ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane has a molecular weight of 284.53 g/mol, XLogP of 5.43, 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-(methylsulfanylmethylsulfanyl)ethyl]adamantane is sourced from PubChem (CID 91169752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).