(4Z)-4-hexylidene-1,3-dithiolan-2-one

C9H14OS2 — CID 138966480

IUPAC(4Z)-4-hexylidene-1,3-dithiolan-2-one
SMILESCCCCC/C=C1/CSC(=O)S1
InChIInChI=1S/C9H14OS2/c1-2-3-4-5-6-8-7-11-9(10)12-8/h6H,2-5,7H2,1H3/b8-6-
InChIKeyGMIDLZFOHHEODI-VURMDHGXSA-N
MW202.34 g/mol
LogP4.05
Rot. Bonds4

About (4Z)-4-hexylidene-1,3-dithiolan-2-one

(4Z)-4-hexylidene-1,3-dithiolan-2-one (PubChem CID 138966480) has the molecular formula C9H14OS2 and a molecular weight of 202.34 g/mol. Its IUPAC name is (4Z)-4-hexylidene-1,3-dithiolan-2-one.

Molecular Properties

Compound Name(4Z)-4-hexylidene-1,3-dithiolan-2-one
PubChem CID138966480
Molecular FormulaC9H14OS2
Molecular Weight202.34 g/mol
Exact Mass202.05
IUPAC Name(4Z)-4-hexylidene-1,3-dithiolan-2-one
SMILESCCCCC/C=C1/CSC(=O)S1
InChIInChI=1S/C9H14OS2/c1-2-3-4-5-6-8-7-11-9(10)12-8/h6H,2-5,7H2,1H3/b8-6-
InChIKeyGMIDLZFOHHEODI-VURMDHGXSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-hexylidene-1,3-dithiolan-2-one?
The IUPAC name of (4Z)-4-hexylidene-1,3-dithiolan-2-one (CID 138966480) is (4Z)-4-hexylidene-1,3-dithiolan-2-one.
What is the SMILES notation for (4Z)-4-hexylidene-1,3-dithiolan-2-one?
The canonical SMILES for (4Z)-4-hexylidene-1,3-dithiolan-2-one is CCCCC/C=C1/CSC(=O)S1.
What is the InChIKey of (4Z)-4-hexylidene-1,3-dithiolan-2-one?
The InChIKey is GMIDLZFOHHEODI-VURMDHGXSA-N. The full InChI is InChI=1S/C9H14OS2/c1-2-3-4-5-6-8-7-11-9(10)12-8/h6H,2-5,7H2,1H3/b8-6-.
What are the key properties of (4Z)-4-hexylidene-1,3-dithiolan-2-one?
(4Z)-4-hexylidene-1,3-dithiolan-2-one has a molecular weight of 202.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-hexylidene-1,3-dithiolan-2-one is sourced from PubChem (CID 138966480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).