2-(4-phenylmethoxybut-2-ynyl)thiirane

C13H14OS — CID 10443388

IUPAC2-(4-phenylmethoxybut-2-ynyl)thiirane
SMILESC(#CCC1CS1)COCc1ccccc1
InChIInChI=1S/C13H14OS/c1-2-6-12(7-3-1)10-14-9-5-4-8-13-11-15-13/h1-3,6-7,13H,8-11H2
InChIKeyJWBNCZOXPACFBD-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.71
Rot. Bonds4

About 2-(4-phenylmethoxybut-2-ynyl)thiirane

2-(4-phenylmethoxybut-2-ynyl)thiirane (PubChem CID 10443388) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(4-phenylmethoxybut-2-ynyl)thiirane.

Molecular Properties

Compound Name2-(4-phenylmethoxybut-2-ynyl)thiirane
PubChem CID10443388
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name2-(4-phenylmethoxybut-2-ynyl)thiirane
SMILESC(#CCC1CS1)COCc1ccccc1
InChIInChI=1S/C13H14OS/c1-2-6-12(7-3-1)10-14-9-5-4-8-13-11-15-13/h1-3,6-7,13H,8-11H2
InChIKeyJWBNCZOXPACFBD-UHFFFAOYSA-N
XLogP2.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(phenylmethoxymethyl)thiirane
CID 12015177
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
(2R,5R)-2-(phenylmethoxymethyl)-5-(5-phenylmethoxypent-3-ynyl)oxolane
CID 11810625
carbon monoxide;cobalt;7-methoxyhepta-2,5-diynoxymethylbenzene
CID 11251355
(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
CID 56646956
3-(benzenesulfonyl)prop-2-ynoxymethylbenzene
CID 10902209
CID 66734377
CID 66734377
1-benzhydryl-4-(4-phenylmethoxybut-2-ynyl)piperazine
CID 3540151
chlorozinc(1+);prop-2-ynoxymethylbenzene
CID 134895019
ethane;phenylmethoxymethylbenzene
CID 90943549
(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol
CID 44557551

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylmethoxybut-2-ynyl)thiirane?
The IUPAC name of 2-(4-phenylmethoxybut-2-ynyl)thiirane (CID 10443388) is 2-(4-phenylmethoxybut-2-ynyl)thiirane.
What is the SMILES notation for 2-(4-phenylmethoxybut-2-ynyl)thiirane?
The canonical SMILES for 2-(4-phenylmethoxybut-2-ynyl)thiirane is C(#CCC1CS1)COCc1ccccc1.
What is the InChIKey of 2-(4-phenylmethoxybut-2-ynyl)thiirane?
The InChIKey is JWBNCZOXPACFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-2-6-12(7-3-1)10-14-9-5-4-8-13-11-15-13/h1-3,6-7,13H,8-11H2.
What are the key properties of 2-(4-phenylmethoxybut-2-ynyl)thiirane?
2-(4-phenylmethoxybut-2-ynyl)thiirane has a molecular weight of 218.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxybut-2-ynyl)thiirane is sourced from PubChem (CID 10443388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).