2-(methylsulfonylsulfanylmethyl)anthracene

C16H14O2S2 — CID 71313450

IUPAC2-(methylsulfonylsulfanylmethyl)anthracene
SMILESCS(=O)(=O)SCc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C16H14O2S2/c1-20(17,18)19-11-12-6-7-15-9-13-4-2-3-5-14(13)10-16(15)8-12/h2-10H,11H2,1H3
InChIKeyBKWQZWBJPJHZHZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.19
Rot. Bonds3

About 2-(methylsulfonylsulfanylmethyl)anthracene

2-(methylsulfonylsulfanylmethyl)anthracene (PubChem CID 71313450) has the molecular formula C16H14O2S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(methylsulfonylsulfanylmethyl)anthracene.

Molecular Properties

Compound Name2-(methylsulfonylsulfanylmethyl)anthracene
PubChem CID71313450
Molecular FormulaC16H14O2S2
Molecular Weight302.42 g/mol
Exact Mass302.04
IUPAC Name2-(methylsulfonylsulfanylmethyl)anthracene
SMILESCS(=O)(=O)SCc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C16H14O2S2/c1-20(17,18)19-11-12-6-7-15-9-13-4-2-3-5-14(13)10-16(15)8-12/h2-10H,11H2,1H3
InChIKeyBKWQZWBJPJHZHZ-UHFFFAOYSA-N
XLogP4.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

pentacen-2-ylmethanethiol
CID 59381280
2-(fluoromethyl)anthracene
CID 175235135
pentacen-2-ylmethanamine
CID 162482734
2-(cyclopropylsulfanylmethyl)naphthalene
CID 142244232
anthracene;ethane;methanesulfonic acid
CID 91545165
2-butyltetracene
CID 177478805
naphthalen-2-ylmethanesulfonyl fluoride
CID 165460618
2-butylpentacene
CID 172754039
(1-ethylcyclopentyl) 2-(anthracen-2-ylmethylsulfanyl)acetate
CID 88949599
ethane;pentacene
CID 91470616
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
lithium anthracene
CID 22662646

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylsulfanylmethyl)anthracene?
The IUPAC name of 2-(methylsulfonylsulfanylmethyl)anthracene (CID 71313450) is 2-(methylsulfonylsulfanylmethyl)anthracene.
What is the SMILES notation for 2-(methylsulfonylsulfanylmethyl)anthracene?
The canonical SMILES for 2-(methylsulfonylsulfanylmethyl)anthracene is CS(=O)(=O)SCc1ccc2cc3ccccc3cc2c1.
What is the InChIKey of 2-(methylsulfonylsulfanylmethyl)anthracene?
The InChIKey is BKWQZWBJPJHZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S2/c1-20(17,18)19-11-12-6-7-15-9-13-4-2-3-5-14(13)10-16(15)8-12/h2-10H,11H2,1H3.
What are the key properties of 2-(methylsulfonylsulfanylmethyl)anthracene?
2-(methylsulfonylsulfanylmethyl)anthracene has a molecular weight of 302.42 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylsulfanylmethyl)anthracene is sourced from PubChem (CID 71313450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).