2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide

C19H28O2S — CID 176603526

IUPAC2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide
SMILESC/C(=C/OCCCC1CCCCCCS1=O)c1ccccc1
InChIInChI=1S/C19H28O2S/c1-17(18-10-5-4-6-11-18)16-21-14-9-13-19-12-7-2-3-8-15-22(19)20/h4-6,10-11,16,19H,2-3,7-9,12-15H2,1H3/b17-16-
InChIKeyCKMXBUWHFYDATC-MSUUIHNZSA-N
MW320.50 g/mol
LogP4.93
Rot. Bonds6

About 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide

2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide (PubChem CID 176603526) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide.

Molecular Properties

Compound Name2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide
PubChem CID176603526
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide
SMILESC/C(=C/OCCCC1CCCCCCS1=O)c1ccccc1
InChIInChI=1S/C19H28O2S/c1-17(18-10-5-4-6-11-18)16-21-14-9-13-19-12-7-2-3-8-15-22(19)20/h4-6,10-11,16,19H,2-3,7-9,12-15H2,1H3/b17-16-
InChIKeyCKMXBUWHFYDATC-MSUUIHNZSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide
CID 176603220
2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176604977
3-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiolane 1-oxide
CID 176604214
2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane
CID 176604181
4-[[(Z)-2-phenylprop-1-enoxy]methyl]oxane
CID 176604802
3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide
CID 176604573
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
3-ethyl-3-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxane
CID 176602992
(2-butoxy-1-phenylethenyl)benzene
CID 57081718
4-[[(Z)-2-phenylprop-1-enoxy]methyl]-11-thiatricyclo[6.2.1.02,7]undecane
CID 176603843
[(2E,4Z)-5-cyclohexylhexa-2,4-dien-2-yl]benzene
CID 177407839

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide?
The IUPAC name of 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide (CID 176603526) is 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide.
What is the SMILES notation for 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide?
The canonical SMILES for 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide is C/C(=C/OCCCC1CCCCCCS1=O)c1ccccc1.
What is the InChIKey of 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide?
The InChIKey is CKMXBUWHFYDATC-MSUUIHNZSA-N. The full InChI is InChI=1S/C19H28O2S/c1-17(18-10-5-4-6-11-18)16-21-14-9-13-19-12-7-2-3-8-15-22(19)20/h4-6,10-11,16,19H,2-3,7-9,12-15H2,1H3/b17-16-.
What are the key properties of 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide?
2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide has a molecular weight of 320.50 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide is sourced from PubChem (CID 176603526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).