2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene

C22H26O2S2 — CID 139902073

IUPAC2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene
SMILESCCSCOc1c2ccccc2c(OCSCC)c2cc(CC)ccc12
InChIInChI=1S/C22H26O2S2/c1-4-16-11-12-19-20(13-16)22(24-15-26-6-3)18-10-8-7-9-17(18)21(19)23-14-25-5-2/h7-13H,4-6,14-15H2,1-3H3
InChIKeyDRKPJMQDPZFLDY-UHFFFAOYSA-N
MW386.58 g/mol
LogP6.73
Rot. Bonds9

About 2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene

2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene (PubChem CID 139902073) has the molecular formula C22H26O2S2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene.

Molecular Properties

Compound Name2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene
PubChem CID139902073
Molecular FormulaC22H26O2S2
Molecular Weight386.58 g/mol
Exact Mass386.14
IUPAC Name2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene
SMILESCCSCOc1c2ccccc2c(OCSCC)c2cc(CC)ccc12
InChIInChI=1S/C22H26O2S2/c1-4-16-11-12-19-20(13-16)22(24-15-26-6-3)18-10-8-7-9-17(18)21(19)23-14-25-5-2/h7-13H,4-6,14-15H2,1-3H3
InChIKeyDRKPJMQDPZFLDY-UHFFFAOYSA-N
XLogP6.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene
CID 139902124
9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene
CID 139902062
2-ethyl-9,10-bis[(4-ethylphenyl)methoxy]anthracene
CID 158794171
9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene
CID 139902000
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol
CID 139902109
2-ethyl-9,10-bis[(2-methylpropan-2-yl)oxy]anthracene
CID 139929966
2-ethyl-9,10-diphenoxyanthracene
CID 139904651
2-ethyl-9,10-dimethylanthracene;methane
CID 157065860
9,10-bis(2-ethylsulfanylethoxy)anthracene
CID 139902048
2-ethyl-9,10-dimethylideneanthracene
CID 142246344
9,10-bis(methylsulfanylmethoxy)anthracene
CID 139902010

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene?
The IUPAC name of 2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene (CID 139902073) is 2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene.
What is the SMILES notation for 2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene?
The canonical SMILES for 2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene is CCSCOc1c2ccccc2c(OCSCC)c2cc(CC)ccc12.
What is the InChIKey of 2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene?
The InChIKey is DRKPJMQDPZFLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2S2/c1-4-16-11-12-19-20(13-16)22(24-15-26-6-3)18-10-8-7-9-17(18)21(19)23-14-25-5-2/h7-13H,4-6,14-15H2,1-3H3.
What are the key properties of 2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene?
2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene has a molecular weight of 386.58 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene is sourced from PubChem (CID 139902073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).