4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane

C14H18OS — CID 10889861

IUPAC4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane
SMILESCC1(C)CCOC(/C=C/c2ccccc2)S1
InChIInChI=1S/C14H18OS/c1-14(2)10-11-15-13(16-14)9-8-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3/b9-8+
InChIKeyZBXZFUAWEWVSMI-CMDGGOBGSA-N
MW234.36 g/mol
LogP3.96
Rot. Bonds2

About 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane

4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane (PubChem CID 10889861) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane.

Molecular Properties

Compound Name4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane
PubChem CID10889861
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane
SMILESCC1(C)CCOC(/C=C/c2ccccc2)S1
InChIInChI=1S/C14H18OS/c1-14(2)10-11-15-13(16-14)9-8-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3/b9-8+
InChIKeyZBXZFUAWEWVSMI-CMDGGOBGSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane?
The IUPAC name of 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane (CID 10889861) is 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane.
What is the SMILES notation for 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane?
The canonical SMILES for 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane is CC1(C)CCOC(/C=C/c2ccccc2)S1.
What is the InChIKey of 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane?
The InChIKey is ZBXZFUAWEWVSMI-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18OS/c1-14(2)10-11-15-13(16-14)9-8-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3/b9-8+.
What are the key properties of 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane?
4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane has a molecular weight of 234.36 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane is sourced from PubChem (CID 10889861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).