2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane

C18H24OS — CID 176603329

IUPAC2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane
SMILESCCC1(CO/C=C(/C)c2ccccc2)CC2CCC1S2
InChIInChI=1S/C18H24OS/c1-3-18(11-16-9-10-17(18)20-16)13-19-12-14(2)15-7-5-4-6-8-15/h4-8,12,16-17H,3,9-11,13H2,1-2H3/b14-12-
InChIKeySRZLBXTYHBYADY-OWBHPGMISA-N
MW288.46 g/mol
LogP5.13
Rot. Bonds5

About 2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane

2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603329) has the molecular formula C18H24OS and a molecular weight of 288.46 g/mol. Its IUPAC name is 2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane
PubChem CID176603329
Molecular FormulaC18H24OS
Molecular Weight288.46 g/mol
Exact Mass288.15
IUPAC Name2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane
SMILESCCC1(CO/C=C(/C)c2ccccc2)CC2CCC1S2
InChIInChI=1S/C18H24OS/c1-3-18(11-16-9-10-17(18)20-16)13-19-12-14(2)15-7-5-4-6-8-15/h4-8,12,16-17H,3,9-11,13H2,1-2H3/b14-12-
InChIKeySRZLBXTYHBYADY-OWBHPGMISA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.46
LogP ≤ 55.13
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-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane
CID 176603308
2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane
CID 176604237
3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide
CID 176604573
4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane
CID 176603843
1-[(Z)-hex-3-enoxy]prop-1-en-2-ylbenzene
CID 155674731
4-[[(Z)-2-phenylprop-1-enoxy]methyl]oxane
CID 176604802
2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane
CID 176604181
3-ethyl-3-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxane
CID 176602992
3-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiolane 1-oxide
CID 176604214
2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide
CID 176603220
2-phenylprop-1-enyl but-3-enoate
CID 174681900
1,4-bis[1-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]benzene
CID 158088780

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane (CID 176603329) is 2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane is CCC1(CO/C=C(/C)c2ccccc2)CC2CCC1S2.
What is the InChIKey of 2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane?
The InChIKey is SRZLBXTYHBYADY-OWBHPGMISA-N. The full InChI is InChI=1S/C18H24OS/c1-3-18(11-16-9-10-17(18)20-16)13-19-12-14(2)15-7-5-4-6-8-15/h4-8,12,16-17H,3,9-11,13H2,1-2H3/b14-12-.
What are the key properties of 2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane?
2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane has a molecular weight of 288.46 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).