2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane

C18H26OS2 — CID 57172316

IUPAC2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane
SMILESCCCCCc1cc(C(C)=C2SCCCS2)ccc1OC
InChIInChI=1S/C18H26OS2/c1-4-5-6-8-16-13-15(9-10-17(16)19-3)14(2)18-20-11-7-12-21-18/h9-10,13H,4-8,11-12H2,1-3H3
InChIKeyMTPQCFYHFQZZPC-UHFFFAOYSA-N
MW322.54 g/mol
LogP5.99
Rot. Bonds6

About 2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane

2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane (PubChem CID 57172316) has the molecular formula C18H26OS2 and a molecular weight of 322.54 g/mol. Its IUPAC name is 2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane.

Molecular Properties

Compound Name2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane
PubChem CID57172316
Molecular FormulaC18H26OS2
Molecular Weight322.54 g/mol
Exact Mass322.14
IUPAC Name2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane
SMILESCCCCCc1cc(C(C)=C2SCCCS2)ccc1OC
InChIInChI=1S/C18H26OS2/c1-4-5-6-8-16-13-15(9-10-17(16)19-3)14(2)18-20-11-7-12-21-18/h9-10,13H,4-8,11-12H2,1-3H3
InChIKeyMTPQCFYHFQZZPC-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane?
The IUPAC name of 2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane (CID 57172316) is 2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane.
What is the SMILES notation for 2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane?
The canonical SMILES for 2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane is CCCCCc1cc(C(C)=C2SCCCS2)ccc1OC.
What is the InChIKey of 2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane?
The InChIKey is MTPQCFYHFQZZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26OS2/c1-4-5-6-8-16-13-15(9-10-17(16)19-3)14(2)18-20-11-7-12-21-18/h9-10,13H,4-8,11-12H2,1-3H3.
What are the key properties of 2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane?
2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane has a molecular weight of 322.54 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane is sourced from PubChem (CID 57172316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).