2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione

C13H20O4S2 — CID 2754804

IUPAC2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CSCCCCCCS)C(=O)O1
InChIInChI=1S/C13H20O4S2/c1-13(2)16-11(14)10(12(15)17-13)9-19-8-6-4-3-5-7-18/h9,18H,3-8H2,1-2H3
InChIKeyNWXNCBCPBCZQAW-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.93
Rot. Bonds7

About 2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione (PubChem CID 2754804) has the molecular formula C13H20O4S2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione
PubChem CID2754804
Molecular FormulaC13H20O4S2
Molecular Weight304.43 g/mol
Exact Mass304.08
IUPAC Name2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CSCCCCCCS)C(=O)O1
InChIInChI=1S/C13H20O4S2/c1-13(2)16-11(14)10(12(15)17-13)9-19-8-6-4-3-5-7-18/h9,18H,3-8H2,1-2H3
InChIKeyNWXNCBCPBCZQAW-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione (CID 2754804) is 2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CSCCCCCCS)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione?
The InChIKey is NWXNCBCPBCZQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S2/c1-13(2)16-11(14)10(12(15)17-13)9-19-8-6-4-3-5-7-18/h9,18H,3-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione has a molecular weight of 304.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2754804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).