(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol

C13H20OS — CID 638932

IUPAC(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol
SMILESC=C[C@@H]1CC=C[C@@H]1[C@@H](O)[C@@H](C=C)SCC
InChIInChI=1S/C13H20OS/c1-4-10-8-7-9-11(10)13(14)12(5-2)15-6-3/h4-5,7,9-14H,1-2,6,8H2,3H3/t10-,11+,12-,13-/m1/s1
InChIKeyFRBIILKWKOHSBO-YVECIDJPSA-N
MW224.37 g/mol
LogP3.03
Rot. Bonds6

About (1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol

(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol (PubChem CID 638932) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is (1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol
PubChem CID638932
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol
SMILESC=C[C@@H]1CC=C[C@@H]1[C@@H](O)[C@@H](C=C)SCC
InChIInChI=1S/C13H20OS/c1-4-10-8-7-9-11(10)13(14)12(5-2)15-6-3/h4-5,7,9-14H,1-2,6,8H2,3H3/t10-,11+,12-,13-/m1/s1
InChIKeyFRBIILKWKOHSBO-YVECIDJPSA-N
XLogP3.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol with MolForge

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Related Compounds

1-(5-Ethenylcyclopent-2-en-1-yl)-2-ethylsulfanylbut-3-en-1-ol
CID 22298064
1-(2-Bicyclo[2.2.1]hept-5-enylmethylsulfanyl)hexan-2-ol
CID 20649857
1-(2-Bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol
CID 20649862
2-(2-Bicyclo[2.2.1]hept-5-enylmethylsulfanyl)hexan-1-ol
CID 20649895
(1-Cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium
CID 59999978
(3-Methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-yl)methanol
CID 68199936
[(2R)-3-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-yl]methanol
CID 68213044
1-(3-Methylcyclohex-3-en-1-yl)-2-(trimethyl-lambda4-sulfanyl)ethanol
CID 91464734
1-Cyclopent-2-en-1-yl-2-[dimethyl(methyl)-lambda4-sulfanyl]ethanol
CID 91475778
4-[(1R)-cyclohexa-2,4-dien-1-yl]-5-methylthiolan-2-ol
CID 129300171
(7Z)-4,4,6,8-tetramethyl-2,3,5,6-tetrahydrothiocin-5-ol
CID 134355384
(E)-1-cyclopentyl-4-methyloct-1-en-4-ol;4-ethylsulfanyl-2-methylbut-1-ene;methanol
CID 141777361

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol?
The IUPAC name of (1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol (CID 638932) is (1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol.
What is the SMILES notation for (1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol?
The canonical SMILES for (1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol is C=C[C@@H]1CC=C[C@@H]1[C@@H](O)[C@@H](C=C)SCC.
What is the InChIKey of (1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol?
The InChIKey is FRBIILKWKOHSBO-YVECIDJPSA-N. The full InChI is InChI=1S/C13H20OS/c1-4-10-8-7-9-11(10)13(14)12(5-2)15-6-3/h4-5,7,9-14H,1-2,6,8H2,3H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of (1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol?
(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol has a molecular weight of 224.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol is sourced from PubChem (CID 638932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).