2-hexylidene-1,3-dithiane

C10H18S2 — CID 12516766

IUPAC2-hexylidene-1,3-dithiane
SMILESCCCCCC=C1SCCCS1
InChIInChI=1S/C10H18S2/c1-2-3-4-5-7-10-11-8-6-9-12-10/h7H,2-6,8-9H2,1H3
InChIKeyRVMWLNQWQXFZLE-UHFFFAOYSA-N
MW202.39 g/mol
LogP4.28
Rot. Bonds4

About 2-hexylidene-1,3-dithiane

2-hexylidene-1,3-dithiane (PubChem CID 12516766) has the molecular formula C10H18S2 and a molecular weight of 202.39 g/mol. Its IUPAC name is 2-hexylidene-1,3-dithiane.

Molecular Properties

Compound Name2-hexylidene-1,3-dithiane
PubChem CID12516766
Molecular FormulaC10H18S2
Molecular Weight202.39 g/mol
Exact Mass202.08
IUPAC Name2-hexylidene-1,3-dithiane
SMILESCCCCCC=C1SCCCS1
InChIInChI=1S/C10H18S2/c1-2-3-4-5-7-10-11-8-6-9-12-10/h7H,2-6,8-9H2,1H3
InChIKeyRVMWLNQWQXFZLE-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.39
LogP ≤ 54.28
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-hexylidene-1,3-dithiane?
The IUPAC name of 2-hexylidene-1,3-dithiane (CID 12516766) is 2-hexylidene-1,3-dithiane.
What is the SMILES notation for 2-hexylidene-1,3-dithiane?
The canonical SMILES for 2-hexylidene-1,3-dithiane is CCCCCC=C1SCCCS1.
What is the InChIKey of 2-hexylidene-1,3-dithiane?
The InChIKey is RVMWLNQWQXFZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S2/c1-2-3-4-5-7-10-11-8-6-9-12-10/h7H,2-6,8-9H2,1H3.
What are the key properties of 2-hexylidene-1,3-dithiane?
2-hexylidene-1,3-dithiane has a molecular weight of 202.39 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylidene-1,3-dithiane is sourced from PubChem (CID 12516766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).