2-methylsulfonylsulfanylnaphthalene-1,4-dione

C11H8O4S2 — CID 125350105

IUPAC2-methylsulfonylsulfanylnaphthalene-1,4-dione
SMILESCS(=O)(=O)SC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C11H8O4S2/c1-17(14,15)16-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
InChIKeyWNRGIIJGHAOVAP-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.64
Rot. Bonds2

About 2-methylsulfonylsulfanylnaphthalene-1,4-dione

2-methylsulfonylsulfanylnaphthalene-1,4-dione (PubChem CID 125350105) has the molecular formula C11H8O4S2 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-methylsulfonylsulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-methylsulfonylsulfanylnaphthalene-1,4-dione
PubChem CID125350105
Molecular FormulaC11H8O4S2
Molecular Weight268.31 g/mol
Exact Mass267.99
IUPAC Name2-methylsulfonylsulfanylnaphthalene-1,4-dione
SMILESCS(=O)(=O)SC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C11H8O4S2/c1-17(14,15)16-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
InChIKeyWNRGIIJGHAOVAP-UHFFFAOYSA-N
XLogP1.64
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-methylnaphthalene-1,4-dione
CID 102070817
2-heptylsulfanylnaphthalene-1,4-dione
CID 57411027
(1,4-dioxonaphthalen-2-yl) carbamimidothioate
CID 134894772
2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione
CID 139943484
(Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile
CID 139594670
anthracene-9,10-dione;methanesulfonyl chloride
CID 174964861
2-(1,4-dioxonaphthalen-2-yl)butanal
CID 88613020
2-chloronaphthalene-1,4-dione
CID 12503870
azane;1,4-dioxonaphthalene-2-sulfonic acid
CID 131881245
1,4-NAPHTHOQUINONE-2-SULFONIC ACID, K
CID 87254371
2-chloronaphthalene-1,4-dione;sulfane
CID 174978325
2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione
CID 139943523

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylsulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-methylsulfonylsulfanylnaphthalene-1,4-dione (CID 125350105) is 2-methylsulfonylsulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-methylsulfonylsulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-methylsulfonylsulfanylnaphthalene-1,4-dione is CS(=O)(=O)SC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methylsulfonylsulfanylnaphthalene-1,4-dione?
The InChIKey is WNRGIIJGHAOVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4S2/c1-17(14,15)16-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3.
What are the key properties of 2-methylsulfonylsulfanylnaphthalene-1,4-dione?
2-methylsulfonylsulfanylnaphthalene-1,4-dione has a molecular weight of 268.31 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylsulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 125350105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).