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

C38H58O2S2 — CID 139902062

IUPAC9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene
SMILESCCCCCCCCCCSCOc1c2ccccc2c(OCSCCCCCCCCCC)c2cc(CC)ccc12
InChIInChI=1S/C38H58O2S2/c1-4-7-9-11-13-15-17-21-27-41-30-39-37-33-23-19-20-24-34(33)38(36-29-32(6-3)25-26-35(36)37)40-31-42-28-22-18-16-14-12-10-8-5-2/h19-20,23-26,29H,4-18,21-22,27-28,30-31H2,1-3H3
InChIKeyPWHLALBWIISOGH-UHFFFAOYSA-N
MW611.01 g/mol
LogP12.98
Rot. Bonds25

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

9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene (PubChem CID 139902062) has the molecular formula C38H58O2S2 and a molecular weight of 611.01 g/mol. Its IUPAC name is 9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene.

Molecular Properties

Compound Name9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene
PubChem CID139902062
Molecular FormulaC38H58O2S2
Molecular Weight611.01 g/mol
Exact Mass610.39
IUPAC Name9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene
SMILESCCCCCCCCCCSCOc1c2ccccc2c(OCSCCCCCCCCCC)c2cc(CC)ccc12
InChIInChI=1S/C38H58O2S2/c1-4-7-9-11-13-15-17-21-27-41-30-39-37-33-23-19-20-24-34(33)38(36-29-32(6-3)25-26-35(36)37)40-31-42-28-22-18-16-14-12-10-8-5-2/h19-20,23-26,29H,4-18,21-22,27-28,30-31H2,1-3H3
InChIKeyPWHLALBWIISOGH-UHFFFAOYSA-N
XLogP12.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.01
LogP ≤ 512.98
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
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene
CID 139902073
2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol
CID 139902109
9,10-bis(3-hexylsulfanylpropoxy)anthracene
CID 139901998
2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
CID 139902066
2-(chloromethyl)-9,10-di(undecoxy)anthracene
CID 139929951
2-(chloromethyl)-9,10-di(heptadecoxy)anthracene
CID 139929989
2-ethyl-9,10-bis[(4-ethylphenyl)methoxy]anthracene
CID 158794171
9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene
CID 139902000
9,10-bis(2-methoxyethoxy)-2-octadecylanthracene
CID 139845343
9,10-dioctoxyanthracene
CID 21304201

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene?
The IUPAC name of 9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene (CID 139902062) is 9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene.
What is the SMILES notation for 9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene?
The canonical SMILES for 9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene is CCCCCCCCCCSCOc1c2ccccc2c(OCSCCCCCCCCCC)c2cc(CC)ccc12.
What is the InChIKey of 9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene?
The InChIKey is PWHLALBWIISOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O2S2/c1-4-7-9-11-13-15-17-21-27-41-30-39-37-33-23-19-20-24-34(33)38(36-29-32(6-3)25-26-35(36)37)40-31-42-28-22-18-16-14-12-10-8-5-2/h19-20,23-26,29H,4-18,21-22,27-28,30-31H2,1-3H3.
What are the key properties of 9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene?
9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene has a molecular weight of 611.01 g/mol, XLogP of 12.98, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene is sourced from PubChem (CID 139902062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).