1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium

C17H21OS2+ — CID 144582715

IUPAC1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium
SMILESCC=S1CC[S+](c2ccc(OC)c3ccccc23)CC1
InChIInChI=1S/C17H21OS2/c1-3-19-10-12-20(13-11-19)17-9-8-16(18-2)14-6-4-5-7-15(14)17/h3-9H,10-13H2,1-2H3/q+1
InChIKeyJKVKVTVZQIWXMB-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.93
Rot. Bonds2

About 1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium

1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium (PubChem CID 144582715) has the molecular formula C17H21OS2+ and a molecular weight of 305.49 g/mol. Its IUPAC name is 1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium.

Molecular Properties

Compound Name1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium
PubChem CID144582715
Molecular FormulaC17H21OS2+
Molecular Weight305.49 g/mol
Exact Mass305.10
IUPAC Name1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium
SMILESCC=S1CC[S+](c2ccc(OC)c3ccccc23)CC1
InChIInChI=1S/C17H21OS2/c1-3-19-10-12-20(13-11-19)17-9-8-16(18-2)14-6-4-5-7-15(14)17/h3-9H,10-13H2,1-2H3/q+1
InChIKeyJKVKVTVZQIWXMB-UHFFFAOYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium?
The IUPAC name of 1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium (CID 144582715) is 1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium.
What is the SMILES notation for 1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium?
The canonical SMILES for 1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium is CC=S1CC[S+](c2ccc(OC)c3ccccc23)CC1.
What is the InChIKey of 1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium?
The InChIKey is JKVKVTVZQIWXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21OS2/c1-3-19-10-12-20(13-11-19)17-9-8-16(18-2)14-6-4-5-7-15(14)17/h3-9H,10-13H2,1-2H3/q+1.
What are the key properties of 1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium?
1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium has a molecular weight of 305.49 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium is sourced from PubChem (CID 144582715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).