1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol

C18H18O2S2 — CID 135063500

IUPAC1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol
SMILESCSC(C(O)c1c2ccccc2cc2ccccc12)S(C)=O
InChIInChI=1S/C18H18O2S2/c1-21-18(22(2)20)17(19)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h3-11,17-19H,1-2H3
InChIKeyCUMLTBDCFFUXTO-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.09
Rot. Bonds4

About 1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol

1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol (PubChem CID 135063500) has the molecular formula C18H18O2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol.

Molecular Properties

Compound Name1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol
PubChem CID135063500
Molecular FormulaC18H18O2S2
Molecular Weight330.47 g/mol
Exact Mass330.07
IUPAC Name1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol
SMILESCSC(C(O)c1c2ccccc2cc2ccccc12)S(C)=O
InChIInChI=1S/C18H18O2S2/c1-21-18(22(2)20)17(19)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h3-11,17-19H,1-2H3
InChIKeyCUMLTBDCFFUXTO-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol?
The IUPAC name of 1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol (CID 135063500) is 1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol.
What is the SMILES notation for 1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol?
The canonical SMILES for 1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol is CSC(C(O)c1c2ccccc2cc2ccccc12)S(C)=O.
What is the InChIKey of 1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol?
The InChIKey is CUMLTBDCFFUXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S2/c1-21-18(22(2)20)17(19)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h3-11,17-19H,1-2H3.
What are the key properties of 1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol?
1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol has a molecular weight of 330.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-2-methylsulfanyl-2-methylsulfinylethanol is sourced from PubChem (CID 135063500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).