1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane

C36H54S3 — CID 171722228

IUPAC1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane
SMILESC1C2CC3CC1CC(SC1CC(SC45CC6CC(CC(C6)C4)C5)CC(SC45CC6CC(CC(C6)C4)C5)C1)(C2)C3
InChIInChI=1S/C36H54S3/c1-22-2-24-3-23(1)14-34(13-22,15-24)37-31-10-32(38-35-16-25-4-26(17-35)6-27(5-25)18-35)12-33(11-31)39-36-19-28-7-29(20-36)9-30(8-28)21-36/h22-33H,1-21H2
InChIKeyNMJRJXPILJWMIV-UHFFFAOYSA-N
MW583.03 g/mol
LogP10.38
Rot. Bonds6

About 1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane

1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane (PubChem CID 171722228) has the molecular formula C36H54S3 and a molecular weight of 583.03 g/mol. Its IUPAC name is 1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane.

Molecular Properties

Compound Name1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane
PubChem CID171722228
Molecular FormulaC36H54S3
Molecular Weight583.03 g/mol
Exact Mass582.34
IUPAC Name1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane
SMILESC1C2CC3CC1CC(SC1CC(SC45CC6CC(CC(C6)C4)C5)CC(SC45CC6CC(CC(C6)C4)C5)C1)(C2)C3
InChIInChI=1S/C36H54S3/c1-22-2-24-3-23(1)14-34(13-22,15-24)37-31-10-32(38-35-16-25-4-26(17-35)6-27(5-25)18-35)12-33(11-31)39-36-19-28-7-29(20-36)9-30(8-28)21-36/h22-33H,1-21H2
InChIKeyNMJRJXPILJWMIV-UHFFFAOYSA-N
XLogP10.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.03
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Adamantylsulfide
CID 10913699
2,10-Bis-spiro(2-adamantiliden)-1,3,6,9,11,14-hexathiacyclohexadecane
CID 139058872
1-(1-Adamantylsulfanylmethylsulfanyl)adamantane
CID 59872405
1-Adamantyl(dibutyl)sulfanium
CID 59999965
Trimethyl-[3-(trimethyl-lambda4-sulfanyl)-1-adamantyl]-lambda4-sulfane
CID 71189066
2-[[3-(2-Sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 85869303
Tris(1-adamantyl)-ethyl-lambda4-sulfane
CID 118629184
(15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane
CID 118860541
3,26-Dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane
CID 118860828
3,13-Dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane
CID 118860948
3,10,17,24,31,38-Hexathiaheptacyclo[38.2.2.25,8.212,15.219,22.226,29.233,36]tetrapentacontane
CID 132012777
5,13,21,29,34,39-Hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane
CID 138752564

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane?
The IUPAC name of 1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane (CID 171722228) is 1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane.
What is the SMILES notation for 1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane?
The canonical SMILES for 1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane is C1C2CC3CC1CC(SC1CC(SC45CC6CC(CC(C6)C4)C5)CC(SC45CC6CC(CC(C6)C4)C5)C1)(C2)C3.
What is the InChIKey of 1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane?
The InChIKey is NMJRJXPILJWMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54S3/c1-22-2-24-3-23(1)14-34(13-22,15-24)37-31-10-32(38-35-16-25-4-26(17-35)6-27(5-25)18-35)12-33(11-31)39-36-19-28-7-29(20-36)9-30(8-28)21-36/h22-33H,1-21H2.
What are the key properties of 1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane?
1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane has a molecular weight of 583.03 g/mol, XLogP of 10.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(1-adamantylsulfanyl)cyclohexyl]sulfanyladamantane is sourced from PubChem (CID 171722228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).