cis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol

C17H28O2S — CID 102289935

IUPACcis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol
SMILESC=CCOC/C(=C/C)[C@@H]1CCCC[C@@]1(O)C(=C)SCC
InChIInChI=1S/C17H28O2S/c1-5-12-19-13-15(6-2)16-10-8-9-11-17(16,18)14(4)20-7-3/h5-6,16,18H,1,4,7-13H2,2-3H3/b15-6-/t16-,17+/m0/s1
InChIKeyWVJUABJORPGUBQ-AKLXSSKXSA-N
MW296.48 g/mol
LogP4.32
Rot. Bonds8

About cis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol

cis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol (PubChem CID 102289935) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is cis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol
PubChem CID102289935
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Namecis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol
SMILESC=CCOC/C(=C/C)[C@@H]1CCCC[C@@]1(O)C(=C)SCC
InChIInChI=1S/C17H28O2S/c1-5-12-19-13-15(6-2)16-10-8-9-11-17(16,18)14(4)20-7-3/h5-6,16,18H,1,4,7-13H2,2-3H3/b15-6-/t16-,17+/m0/s1
InChIKeyWVJUABJORPGUBQ-AKLXSSKXSA-N
XLogP4.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol?
The IUPAC name of cis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol (CID 102289935) is cis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol is C=CCOC/C(=C/C)[C@@H]1CCCC[C@@]1(O)C(=C)SCC.
What is the InChIKey of cis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol?
The InChIKey is WVJUABJORPGUBQ-AKLXSSKXSA-N. The full InChI is InChI=1S/C17H28O2S/c1-5-12-19-13-15(6-2)16-10-8-9-11-17(16,18)14(4)20-7-3/h5-6,16,18H,1,4,7-13H2,2-3H3/b15-6-/t16-,17+/m0/s1.
What are the key properties of cis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol?
cis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol has a molecular weight of 296.48 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-(1-ethylsulfanylethenyl)-2-[(E)-1-prop-2-enoxybut-2-en-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 102289935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).