2-(4-phenylbut-1-en-2-yl)thiirane

C12H14S — CID 121008176

IUPAC2-(4-phenylbut-1-en-2-yl)thiirane
SMILESC=C(CCc1ccccc1)C1CS1
InChIInChI=1S/C12H14S/c1-10(12-9-13-12)7-8-11-5-3-2-4-6-11/h2-6,12H,1,7-9H2
InChIKeyHYLVPAKBWKIJOF-UHFFFAOYSA-N
MW190.31 g/mol
LogP3.29
Rot. Bonds4

About 2-(4-phenylbut-1-en-2-yl)thiirane

2-(4-phenylbut-1-en-2-yl)thiirane (PubChem CID 121008176) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-(4-phenylbut-1-en-2-yl)thiirane.

Molecular Properties

Compound Name2-(4-phenylbut-1-en-2-yl)thiirane
PubChem CID121008176
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Name2-(4-phenylbut-1-en-2-yl)thiirane
SMILESC=C(CCc1ccccc1)C1CS1
InChIInChI=1S/C12H14S/c1-10(12-9-13-12)7-8-11-5-3-2-4-6-11/h2-6,12H,1,7-9H2
InChIKeyHYLVPAKBWKIJOF-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-methylidenehex-4-enyl]benzene
CID 15074252
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1-cyclopropyl-3-phenylpropan-1-one
CID 24725607
ethane;N-methyl-4-phenylbut-1-en-2-amine
CID 143280576
benzene;2-phenylethylbenzene
CID 18982764
4-methylidene-6-phenylhexan-3-one
CID 13485260
1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol
CID 79972288
lanthanum;3-phenylpropanoic acid
CID 174887955
N-methyl-1-[1-(4-phenylbut-1-en-2-yl)piperidin-3-yl]methanamine
CID 142176802
2-(2-methylidene-4-phenylbutoxy)oxane
CID 86001164
disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate
CID 66648612
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbut-1-en-2-yl)thiirane?
The IUPAC name of 2-(4-phenylbut-1-en-2-yl)thiirane (CID 121008176) is 2-(4-phenylbut-1-en-2-yl)thiirane.
What is the SMILES notation for 2-(4-phenylbut-1-en-2-yl)thiirane?
The canonical SMILES for 2-(4-phenylbut-1-en-2-yl)thiirane is C=C(CCc1ccccc1)C1CS1.
What is the InChIKey of 2-(4-phenylbut-1-en-2-yl)thiirane?
The InChIKey is HYLVPAKBWKIJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S/c1-10(12-9-13-12)7-8-11-5-3-2-4-6-11/h2-6,12H,1,7-9H2.
What are the key properties of 2-(4-phenylbut-1-en-2-yl)thiirane?
2-(4-phenylbut-1-en-2-yl)thiirane has a molecular weight of 190.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbut-1-en-2-yl)thiirane is sourced from PubChem (CID 121008176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).