4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane

C20H26OS — CID 176603843

IUPAC4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane
SMILESC/C(=C/OCC1CCC2C3CCC(S3)C2C1)c1ccccc1
InChIInChI=1S/C20H26OS/c1-14(16-5-3-2-4-6-16)12-21-13-15-7-8-17-18(11-15)20-10-9-19(17)22-20/h2-6,12,15,17-20H,7-11,13H2,1H3/b14-12-
InChIKeyOBZGVHXSTDJQRL-OWBHPGMISA-N
MW314.49 g/mol
LogP5.37
Rot. Bonds4

About 4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane

4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane (PubChem CID 176603843) has the molecular formula C20H26OS and a molecular weight of 314.49 g/mol. Its IUPAC name is 4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane.

Molecular Properties

Compound Name4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane
PubChem CID176603843
Molecular FormulaC20H26OS
Molecular Weight314.49 g/mol
Exact Mass314.17
IUPAC Name4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane
SMILESC/C(=C/OCC1CCC2C3CCC(S3)C2C1)c1ccccc1
InChIInChI=1S/C20H26OS/c1-14(16-5-3-2-4-6-16)12-21-13-15-7-8-17-18(11-15)20-10-9-19(17)22-20/h2-6,12,15,17-20H,7-11,13H2,1H3/b14-12-
InChIKeyOBZGVHXSTDJQRL-OWBHPGMISA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-2-phenylprop-1-enoxy]methyl]oxane
CID 176604802
3-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiolane 1-oxide
CID 176604214
2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane
CID 176603329
2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane
CID 176604237
2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide
CID 176603526
3-[[phenyl(7-thiabicyclo[4.1.0]heptan-3-ylmethoxy)methoxy]methyl]-7-thiabicyclo[4.1.0]heptane
CID 21053249
2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide
CID 176603220
4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane
CID 176603308
1-[(Z)-hex-3-enoxy]prop-1-en-2-ylbenzene
CID 155674731
3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide
CID 176604573
(Z)-N-(cyclopropylmethoxy)benzenecarboximidoyl chloride
CID 166903755
[(2E,4Z)-5-cyclohexylhexa-2,4-dien-2-yl]benzene
CID 177407839

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane?
The IUPAC name of 4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane (CID 176603843) is 4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane.
What is the SMILES notation for 4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane?
The canonical SMILES for 4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane is C/C(=C/OCC1CCC2C3CCC(S3)C2C1)c1ccccc1.
What is the InChIKey of 4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane?
The InChIKey is OBZGVHXSTDJQRL-OWBHPGMISA-N. The full InChI is InChI=1S/C20H26OS/c1-14(16-5-3-2-4-6-16)12-21-13-15-7-8-17-18(11-15)20-10-9-19(17)22-20/h2-6,12,15,17-20H,7-11,13H2,1H3/b14-12-.
What are the key properties of 4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane?
4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane has a molecular weight of 314.49 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane is sourced from PubChem (CID 176603843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).