1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen

C17H28OS — CID 143703536

IUPAC1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen
SMILESC=CC1=CC=CC(C)C1CC(O)C1CCC(C)(C)S1.[H][H]
InChIInChI=1S/C17H26OS.H2/c1-5-13-8-6-7-12(2)14(13)11-15(18)16-9-10-17(3,4)19-16;/h5-8,12,14-16,18H,1,9-11H2,2-4H3;1H
InChIKeyXIGCARURHDFFGS-UHFFFAOYSA-N
MW280.48 g/mol
LogP4.59
Rot. Bonds4

About 1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen

1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen (PubChem CID 143703536) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen.

Molecular Properties

Compound Name1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen
PubChem CID143703536
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen
SMILESC=CC1=CC=CC(C)C1CC(O)C1CCC(C)(C)S1.[H][H]
InChIInChI=1S/C17H26OS.H2/c1-5-13-8-6-7-12(2)14(13)11-15(18)16-9-10-17(3,4)19-16;/h5-8,12,14-16,18H,1,9-11H2,2-4H3;1H
InChIKeyXIGCARURHDFFGS-UHFFFAOYSA-N
XLogP4.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen with MolForge

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Related Compounds

(5Z,7Z)-7-cyclohexyl-2-methyl-2-(thiolan-1-ium-1-yl)nona-5,7-dien-3-ol
CID 58205764
(1-Cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium
CID 59999978
(2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol
CID 71148378
(2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol
CID 71163590
1-(5,6-Dihydro-1-benzothiophen-5-yl)pentan-2-ol
CID 71163659
4-[(1R)-cyclohexa-2,4-dien-1-yl]-5-methylthiolan-2-ol
CID 129300171
1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]sulfanyl-7-methyloctan-4-ol
CID 143267601
4-Cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol
CID 173332841
5-(2H-thiopyran-3-yl)pentadecan-1-ol
CID 175106458
1-(2-Thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol
CID 14141733
(1R)-1-[(1S,3S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]propan-1-ol
CID 14141735
4-Cyclohex-2-en-1-ylthiolan-3-ol
CID 114620766

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen?
The IUPAC name of 1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen (CID 143703536) is 1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen.
What is the SMILES notation for 1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen?
The canonical SMILES for 1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen is C=CC1=CC=CC(C)C1CC(O)C1CCC(C)(C)S1.[H][H].
What is the InChIKey of 1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen?
The InChIKey is XIGCARURHDFFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS.H2/c1-5-13-8-6-7-12(2)14(13)11-15(18)16-9-10-17(3,4)19-16;/h5-8,12,14-16,18H,1,9-11H2,2-4H3;1H.
What are the key properties of 1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen?
1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen has a molecular weight of 280.48 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylthiolan-2-yl)-2-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)ethanol;molecular hydrogen is sourced from PubChem (CID 143703536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).