2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane

C18H24O3S — CID 129262203

IUPAC2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane
SMILESCC(C)=C/C=C(\C)SOCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C18H24O3S/c1-15(2)9-10-16(3)22-21-12-11-18(19-13-14-20-18)17-7-5-4-6-8-17/h4-10H,11-14H2,1-3H3/b16-10+
InChIKeyNTDFRZALBZFFDF-MHWRWJLKSA-N
MW320.45 g/mol
LogP4.81
Rot. Bonds7

About 2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane

2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane (PubChem CID 129262203) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane
PubChem CID129262203
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane
SMILESCC(C)=C/C=C(\C)SOCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C18H24O3S/c1-15(2)9-10-16(3)22-21-12-11-18(19-13-14-20-18)17-7-5-4-6-8-17/h4-10H,11-14H2,1-3H3/b16-10+
InChIKeyNTDFRZALBZFFDF-MHWRWJLKSA-N
XLogP4.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane?
The IUPAC name of 2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane (CID 129262203) is 2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane.
What is the SMILES notation for 2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane?
The canonical SMILES for 2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane is CC(C)=C/C=C(\C)SOCCC1(c2ccccc2)OCCO1.
What is the InChIKey of 2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane?
The InChIKey is NTDFRZALBZFFDF-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H24O3S/c1-15(2)9-10-16(3)22-21-12-11-18(19-13-14-20-18)17-7-5-4-6-8-17/h4-10H,11-14H2,1-3H3/b16-10+.
What are the key properties of 2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane?
2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane has a molecular weight of 320.45 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane is sourced from PubChem (CID 129262203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).