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

C14H18OS — CID 176604237

IUPAC2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane
SMILESC/C(=C/OCCC1(C)CS1)c1ccccc1
InChIInChI=1S/C14H18OS/c1-12(13-6-4-3-5-7-13)10-15-9-8-14(2)11-16-14/h3-7,10H,8-9,11H2,1-2H3/b12-10-
InChIKeyNMMASMFGXYHDJV-BENRWUELSA-N
MW234.36 g/mol
LogP3.96
Rot. Bonds5

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

2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane (PubChem CID 176604237) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane.

Molecular Properties

Compound Name2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane
PubChem CID176604237
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane
SMILESC/C(=C/OCCC1(C)CS1)c1ccccc1
InChIInChI=1S/C14H18OS/c1-12(13-6-4-3-5-7-13)10-15-9-8-14(2)11-16-14/h3-7,10H,8-9,11H2,1-2H3/b12-10-
InChIKeyNMMASMFGXYHDJV-BENRWUELSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.96
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

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
2-ethyl-2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]oxocane
CID 176604181
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
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-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane
CID 176603329
4-[[(Z)-2-phenylprop-1-enoxy]methyl]oxane
CID 176604802
1-[(E)-but-2-en-2-yl]-3-[(E)-1-(2-propoxyethoxy)prop-1-en-2-yl]benzene
CID 163402503
1-[(E)-but-2-en-2-yl]-4-[(E)-1-butoxyprop-1-en-2-yl]benzene
CID 163241353
1-[(E)-but-2-en-2-yl]-3-[(E)-1-[2-(2-propoxyethoxy)ethoxy]prop-1-en-2-yl]benzene;ethane
CID 156647431

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane?
The IUPAC name of 2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane (CID 176604237) is 2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane.
What is the SMILES notation for 2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane?
The canonical SMILES for 2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane is C/C(=C/OCCC1(C)CS1)c1ccccc1.
What is the InChIKey of 2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane?
The InChIKey is NMMASMFGXYHDJV-BENRWUELSA-N. The full InChI is InChI=1S/C14H18OS/c1-12(13-6-4-3-5-7-13)10-15-9-8-14(2)11-16-14/h3-7,10H,8-9,11H2,1-2H3/b12-10-.
What are the key properties of 2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane?
2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane has a molecular weight of 234.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane is sourced from PubChem (CID 176604237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).