9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene

C30H38O2S2 — CID 139902000

IUPAC9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene
SMILESCCc1ccc2c(OCSC3CCCCC3)c3ccccc3c(OCSC3CCCCC3)c2c1
InChIInChI=1S/C30H38O2S2/c1-2-22-17-18-27-28(19-22)30(32-21-34-24-13-7-4-8-14-24)26-16-10-9-15-25(26)29(27)31-20-33-23-11-5-3-6-12-23/h9-10,15-19,23-24H,2-8,11-14,20-21H2,1H3
InChIKeyHOBDBLWKTVDXTK-UHFFFAOYSA-N
MW494.77 g/mol
LogP9.36
Rot. Bonds9

About 9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene

9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene (PubChem CID 139902000) has the molecular formula C30H38O2S2 and a molecular weight of 494.77 g/mol. Its IUPAC name is 9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene.

Molecular Properties

Compound Name9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene
PubChem CID139902000
Molecular FormulaC30H38O2S2
Molecular Weight494.77 g/mol
Exact Mass494.23
IUPAC Name9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene
SMILESCCc1ccc2c(OCSC3CCCCC3)c3ccccc3c(OCSC3CCCCC3)c2c1
InChIInChI=1S/C30H38O2S2/c1-2-22-17-18-27-28(19-22)30(32-21-34-24-13-7-4-8-14-24)26-16-10-9-15-25(26)29(27)31-20-33-23-11-5-3-6-12-23/h9-10,15-19,23-24H,2-8,11-14,20-21H2,1H3
InChIKeyHOBDBLWKTVDXTK-UHFFFAOYSA-N
XLogP9.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.77
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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(ethylsulfanylmethoxy)anthracene
CID 139902073
2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene
CID 139902124
2-ethyl-9,10-bis[(4-ethylphenyl)methoxy]anthracene
CID 158794171
9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene
CID 139902062
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
2-ethyl-9,10-bis[(2-methylpropan-2-yl)oxy]anthracene
CID 139929966
2-ethyl-9,10-diphenoxyanthracene
CID 139904651
2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol
CID 139902109
2-cyclohexyl-9,10-di(nonoxy)anthracene
CID 143598895
1-cyclohexylsulfanyl-3-(4-ethylphenyl)propan-2-one
CID 65139729
1,4-bis(cyclohexylsulfanylmethyl)benzene
CID 90723558
4-[[2-ethyl-10-(7-oxabicyclo[2.2.1]hepta-2,4-dien-1-ylmethoxy)anthracen-9-yl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-1(6),2-diene
CID 89395814

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene?
The IUPAC name of 9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene (CID 139902000) is 9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene.
What is the SMILES notation for 9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene?
The canonical SMILES for 9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene is CCc1ccc2c(OCSC3CCCCC3)c3ccccc3c(OCSC3CCCCC3)c2c1.
What is the InChIKey of 9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene?
The InChIKey is HOBDBLWKTVDXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O2S2/c1-2-22-17-18-27-28(19-22)30(32-21-34-24-13-7-4-8-14-24)26-16-10-9-15-25(26)29(27)31-20-33-23-11-5-3-6-12-23/h9-10,15-19,23-24H,2-8,11-14,20-21H2,1H3.
What are the key properties of 9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene?
9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene has a molecular weight of 494.77 g/mol, XLogP of 9.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene is sourced from PubChem (CID 139902000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).