4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane

C17H24OS — CID 176603308

IUPAC4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane
SMILESCCC1(CO/C=C(/C)c2ccccc2)CCSCC1
InChIInChI=1S/C17H24OS/c1-3-17(9-11-19-12-10-17)14-18-13-15(2)16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3/b15-13-
InChIKeyIOPPFFPIHAQQJV-SQFISAMPSA-N
MW276.44 g/mol
LogP4.99
Rot. Bonds5

About 4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane

4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane (PubChem CID 176603308) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is 4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane.

Molecular Properties

Compound Name4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane
PubChem CID176603308
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC Name4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane
SMILESCCC1(CO/C=C(/C)c2ccccc2)CCSCC1
InChIInChI=1S/C17H24OS/c1-3-17(9-11-19-12-10-17)14-18-13-15(2)16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3/b15-13-
InChIKeyIOPPFFPIHAQQJV-SQFISAMPSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.99
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

2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane
CID 176603329
3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide
CID 176604573
3-ethyl-3-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxane
CID 176602992
1-[(Z)-hex-3-enoxy]prop-1-en-2-ylbenzene
CID 155674731
2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane
CID 176604237
4-[[(Z)-2-phenylprop-1-enoxy]methyl]oxane
CID 176604802
4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane
CID 176603843
[(E)-but-2-en-2-yl]benzene;ethane;propane
CID 144534728
2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide
CID 176603220
tributyl-[(E)-2-phenylprop-1-enoxy]stannane
CID 16704522
(3-ethylthiolan-3-yl)methanol
CID 146230443
3-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiolane 1-oxide
CID 176604214

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane?
The IUPAC name of 4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane (CID 176603308) is 4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane.
What is the SMILES notation for 4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane?
The canonical SMILES for 4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane is CCC1(CO/C=C(/C)c2ccccc2)CCSCC1.
What is the InChIKey of 4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane?
The InChIKey is IOPPFFPIHAQQJV-SQFISAMPSA-N. The full InChI is InChI=1S/C17H24OS/c1-3-17(9-11-19-12-10-17)14-18-13-15(2)16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3/b15-13-.
What are the key properties of 4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane?
4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane has a molecular weight of 276.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane is sourced from PubChem (CID 176603308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).