2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane

C17H28S4 — CID 134602721

IUPAC2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane
SMILESC(CCCCCCCC=C1SCCCS1)=C1SCCCS1
InChIInChI=1S/C17H28S4/c1(2-4-6-10-16-18-12-8-13-19-16)3-5-7-11-17-20-14-9-15-21-17/h10-11H,1-9,12-15H2
InChIKeyNANSVKHBDCTTLI-UHFFFAOYSA-N
MW360.68 g/mol
LogP7.14
Rot. Bonds8

About 2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane

2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane (PubChem CID 134602721) has the molecular formula C17H28S4 and a molecular weight of 360.68 g/mol. Its IUPAC name is 2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane.

Molecular Properties

Compound Name2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane
PubChem CID134602721
Molecular FormulaC17H28S4
Molecular Weight360.68 g/mol
Exact Mass360.11
IUPAC Name2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane
SMILESC(CCCCCCCC=C1SCCCS1)=C1SCCCS1
InChIInChI=1S/C17H28S4/c1(2-4-6-10-16-18-12-8-13-19-16)3-5-7-11-17-20-14-9-15-21-17/h10-11H,1-9,12-15H2
InChIKeyNANSVKHBDCTTLI-UHFFFAOYSA-N
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.68
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane?
The IUPAC name of 2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane (CID 134602721) is 2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane.
What is the SMILES notation for 2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane?
The canonical SMILES for 2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane is C(CCCCCCCC=C1SCCCS1)=C1SCCCS1.
What is the InChIKey of 2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane?
The InChIKey is NANSVKHBDCTTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28S4/c1(2-4-6-10-16-18-12-8-13-19-16)3-5-7-11-17-20-14-9-15-21-17/h10-11H,1-9,12-15H2.
What are the key properties of 2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane?
2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane has a molecular weight of 360.68 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1,3-dithian-2-ylidene)nonylidene]-1,3-dithiane is sourced from PubChem (CID 134602721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).