1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane

C28H42S — CID 170941451

IUPAC1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane
SMILESCC(C)=C/C=C1\CC(C)(C)CC(/C=C/C(C)C)=C1SC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H42S/c1-19(2)7-9-24-17-27(5,6)18-25(10-8-20(3)4)26(24)29-28-14-21-11-22(15-28)13-23(12-21)16-28/h7-10,19,21-23H,11-18H2,1-6H3/b9-7+,25-10+
InChIKeyDMIGDUKPRUKIGZ-CJTXKKCHSA-N
MW410.71 g/mol
LogP8.87
Rot. Bonds5

About 1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane

1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane (PubChem CID 170941451) has the molecular formula C28H42S and a molecular weight of 410.71 g/mol. Its IUPAC name is 1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane.

Molecular Properties

Compound Name1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane
PubChem CID170941451
Molecular FormulaC28H42S
Molecular Weight410.71 g/mol
Exact Mass410.30
IUPAC Name1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane
SMILESCC(C)=C/C=C1\CC(C)(C)CC(/C=C/C(C)C)=C1SC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H42S/c1-19(2)7-9-24-17-27(5,6)18-25(10-8-20(3)4)26(24)29-28-14-21-11-22(15-28)13-23(12-21)16-28/h7-10,19,21-23H,11-18H2,1-6H3/b9-7+,25-10+
InChIKeyDMIGDUKPRUKIGZ-CJTXKKCHSA-N
XLogP8.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.71
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,5-Dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene
CID 91487247
3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,1-dipropylcyclohexane
CID 129018950
1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane
CID 15352066
3-(3,5-Dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene
CID 171974258

Frequently Asked Questions

What is the IUPAC name of 1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane?
The IUPAC name of 1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane (CID 170941451) is 1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane.
What is the SMILES notation for 1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane?
The canonical SMILES for 1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane is CC(C)=C/C=C1\CC(C)(C)CC(/C=C/C(C)C)=C1SC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane?
The InChIKey is DMIGDUKPRUKIGZ-CJTXKKCHSA-N. The full InChI is InChI=1S/C28H42S/c1-19(2)7-9-24-17-27(5,6)18-25(10-8-20(3)4)26(24)29-28-14-21-11-22(15-28)13-23(12-21)16-28/h7-10,19,21-23H,11-18H2,1-6H3/b9-7+,25-10+.
What are the key properties of 1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane?
1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane has a molecular weight of 410.71 g/mol, XLogP of 8.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane is sourced from PubChem (CID 170941451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).