2-heptylidene-1,3-dithiane

C11H20S2 — CID 12516768

IUPAC2-heptylidene-1,3-dithiane
SMILESCCCCCCC=C1SCCCS1
InChIInChI=1S/C11H20S2/c1-2-3-4-5-6-8-11-12-9-7-10-13-11/h8H,2-7,9-10H2,1H3
InChIKeyAVBPRFFPDICNSX-UHFFFAOYSA-N
MW216.41 g/mol
LogP4.67
Rot. Bonds5

About 2-heptylidene-1,3-dithiane

2-heptylidene-1,3-dithiane (PubChem CID 12516768) has the molecular formula C11H20S2 and a molecular weight of 216.41 g/mol. Its IUPAC name is 2-heptylidene-1,3-dithiane.

Molecular Properties

Compound Name2-heptylidene-1,3-dithiane
PubChem CID12516768
Molecular FormulaC11H20S2
Molecular Weight216.41 g/mol
Exact Mass216.10
IUPAC Name2-heptylidene-1,3-dithiane
SMILESCCCCCCC=C1SCCCS1
InChIInChI=1S/C11H20S2/c1-2-3-4-5-6-8-11-12-9-7-10-13-11/h8H,2-7,9-10H2,1H3
InChIKeyAVBPRFFPDICNSX-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-heptylidene-1,3-dithiane?
The IUPAC name of 2-heptylidene-1,3-dithiane (CID 12516768) is 2-heptylidene-1,3-dithiane.
What is the SMILES notation for 2-heptylidene-1,3-dithiane?
The canonical SMILES for 2-heptylidene-1,3-dithiane is CCCCCCC=C1SCCCS1.
What is the InChIKey of 2-heptylidene-1,3-dithiane?
The InChIKey is AVBPRFFPDICNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S2/c1-2-3-4-5-6-8-11-12-9-7-10-13-11/h8H,2-7,9-10H2,1H3.
What are the key properties of 2-heptylidene-1,3-dithiane?
2-heptylidene-1,3-dithiane has a molecular weight of 216.41 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylidene-1,3-dithiane is sourced from PubChem (CID 12516768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).