5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane

C15H18OS — CID 102010317

IUPAC5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane
SMILESC=C(C)C1(C)CSC(/C=C/c2ccccc2)O1
InChIInChI=1S/C15H18OS/c1-12(2)15(3)11-17-14(16-15)10-9-13-7-5-4-6-8-13/h4-10,14H,1,11H2,2-3H3/b10-9+
InChIKeyVVJZOICIZUIEOP-MDZDMXLPSA-N
MW246.38 g/mol
LogP4.12
Rot. Bonds3

About 5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane

5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane (PubChem CID 102010317) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is 5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane.

Molecular Properties

Compound Name5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane
PubChem CID102010317
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane
SMILESC=C(C)C1(C)CSC(/C=C/c2ccccc2)O1
InChIInChI=1S/C15H18OS/c1-12(2)15(3)11-17-14(16-15)10-9-13-7-5-4-6-8-13/h4-10,14H,1,11H2,2-3H3/b10-9+
InChIKeyVVJZOICIZUIEOP-MDZDMXLPSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane?
The IUPAC name of 5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane (CID 102010317) is 5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane.
What is the SMILES notation for 5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane?
The canonical SMILES for 5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane is C=C(C)C1(C)CSC(/C=C/c2ccccc2)O1.
What is the InChIKey of 5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane?
The InChIKey is VVJZOICIZUIEOP-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H18OS/c1-12(2)15(3)11-17-14(16-15)10-9-13-7-5-4-6-8-13/h4-10,14H,1,11H2,2-3H3/b10-9+.
What are the key properties of 5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane?
5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane has a molecular weight of 246.38 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane is sourced from PubChem (CID 102010317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).