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

C14H18O2S — CID 176603220

IUPAC2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide
SMILESC/C(=C/OCCCC1CS1=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-12(13-6-3-2-4-7-13)10-16-9-5-8-14-11-17(14)15/h2-4,6-7,10,14H,5,8-9,11H2,1H3/b12-10-
InChIKeyMSCOFMNBFUFYOK-BENRWUELSA-N
MW250.36 g/mol
LogP2.98
Rot. Bonds6

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

2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide (PubChem CID 176603220) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide.

Molecular Properties

Compound Name2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide
PubChem CID176603220
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide
SMILESC/C(=C/OCCCC1CS1=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-12(13-6-3-2-4-7-13)10-16-9-5-8-14-11-17(14)15/h2-4,6-7,10,14H,5,8-9,11H2,1H3/b12-10-
InChIKeyMSCOFMNBFUFYOK-BENRWUELSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.98
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide
CID 176603526
3-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiolane 1-oxide
CID 176604214
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
2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane
CID 176604181
2-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176604977
1-[(E)-but-2-en-2-yl]-4-[(E)-1-butoxyprop-1-en-2-yl]benzene
CID 163241353
4-[[(Z)-2-phenylprop-1-enoxy]methyl]oxane
CID 176604802
3-ethyl-3-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxane
CID 176602992
(2-butoxy-1-phenylethenyl)benzene
CID 57081718
2-(2-butoxyethoxy)ethanol;1-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-ylbenzene;2-phenylpropanal
CID 158022987

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide?
The IUPAC name of 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide (CID 176603220) is 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide.
What is the SMILES notation for 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide?
The canonical SMILES for 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide is C/C(=C/OCCCC1CS1=O)c1ccccc1.
What is the InChIKey of 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide?
The InChIKey is MSCOFMNBFUFYOK-BENRWUELSA-N. The full InChI is InChI=1S/C14H18O2S/c1-12(13-6-3-2-4-7-13)10-16-9-5-8-14-11-17(14)15/h2-4,6-7,10,14H,5,8-9,11H2,1H3/b12-10-.
What are the key properties of 2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide?
2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide has a molecular weight of 250.36 g/mol, XLogP of 2.98, 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]thiirane 1-oxide is sourced from PubChem (CID 176603220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).