2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol

C24H30O4S2 — CID 139902125

IUPAC2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol
SMILESCc1cc2c(OCCSCCO)c3ccccc3c(OCCSCCO)c2cc1C
InChIInChI=1S/C24H30O4S2/c1-17-15-21-22(16-18(17)2)24(28-10-14-30-12-8-26)20-6-4-3-5-19(20)23(21)27-9-13-29-11-7-25/h3-6,15-16,25-26H,7-14H2,1-2H3
InChIKeyJXVWGASVSHKKBW-UHFFFAOYSA-N
MW446.63 g/mol
LogP4.82
Rot. Bonds12

About 2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol

2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol (PubChem CID 139902125) has the molecular formula C24H30O4S2 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol
PubChem CID139902125
Molecular FormulaC24H30O4S2
Molecular Weight446.63 g/mol
Exact Mass446.16
IUPAC Name2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol
SMILESCc1cc2c(OCCSCCO)c3ccccc3c(OCCSCCO)c2cc1C
InChIInChI=1S/C24H30O4S2/c1-17-15-21-22(16-18(17)2)24(28-10-14-30-12-8-26)20-6-4-3-5-19(20)23(21)27-9-13-29-11-7-25/h3-6,15-16,25-26H,7-14H2,1-2H3
InChIKeyJXVWGASVSHKKBW-UHFFFAOYSA-N
XLogP4.82
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol
CID 139902109
9,10-bis(2-ethylsulfanylethoxy)anthracene
CID 139902048
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol
CID 139840536
6-[10-(6-hydroxyhexoxy)anthracen-9-yl]oxyhexan-1-ol
CID 153326321
2-[2-(3-chlorophenoxy)ethylsulfanyl]ethanol
CID 43416970
9,10-bis(3-hexylsulfanylpropoxy)anthracene
CID 139901998
1,3-dimethyl-2-[2-(2-propan-2-yloxyethylsulfanyl)ethoxy]benzene
CID 78849421
9,10-bis(6-ethylsulfanylhexoxy)anthracene
CID 139902059
2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
CID 139902066
(2,3-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239606
9,10-dihexadecoxy-2-methylanthracene
CID 139930329

Frequently Asked Questions

What is the IUPAC name of 2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol?
The IUPAC name of 2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol (CID 139902125) is 2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol.
What is the SMILES notation for 2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol?
The canonical SMILES for 2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol is Cc1cc2c(OCCSCCO)c3ccccc3c(OCCSCCO)c2cc1C.
What is the InChIKey of 2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol?
The InChIKey is JXVWGASVSHKKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4S2/c1-17-15-21-22(16-18(17)2)24(28-10-14-30-12-8-26)20-6-4-3-5-19(20)23(21)27-9-13-29-11-7-25/h3-6,15-16,25-26H,7-14H2,1-2H3.
What are the key properties of 2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol?
2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol has a molecular weight of 446.63 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol is sourced from PubChem (CID 139902125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).