9,10-bis(6-ethylsulfanylhexoxy)anthracene

C30H42O2S2 — CID 139902059

IUPAC9,10-bis(6-ethylsulfanylhexoxy)anthracene
SMILESCCSCCCCCCOc1c2ccccc2c(OCCCCCCSCC)c2ccccc12
InChIInChI=1S/C30H42O2S2/c1-3-33-23-15-7-5-13-21-31-29-25-17-9-11-19-27(25)30(28-20-12-10-18-26(28)29)32-22-14-6-8-16-24-34-4-2/h9-12,17-20H,3-8,13-16,21-24H2,1-2H3
InChIKeyIZBJXPATZJDQBA-UHFFFAOYSA-N
MW498.80 g/mol
LogP9.38
Rot. Bonds18

About 9,10-bis(6-ethylsulfanylhexoxy)anthracene

9,10-bis(6-ethylsulfanylhexoxy)anthracene (PubChem CID 139902059) has the molecular formula C30H42O2S2 and a molecular weight of 498.80 g/mol. Its IUPAC name is 9,10-bis(6-ethylsulfanylhexoxy)anthracene.

Molecular Properties

Compound Name9,10-bis(6-ethylsulfanylhexoxy)anthracene
PubChem CID139902059
Molecular FormulaC30H42O2S2
Molecular Weight498.80 g/mol
Exact Mass498.26
IUPAC Name9,10-bis(6-ethylsulfanylhexoxy)anthracene
SMILESCCSCCCCCCOc1c2ccccc2c(OCCCCCCSCC)c2ccccc12
InChIInChI=1S/C30H42O2S2/c1-3-33-23-15-7-5-13-21-31-29-25-17-9-11-19-27(25)30(28-20-12-10-18-26(28)29)32-22-14-6-8-16-24-34-4-2/h9-12,17-20H,3-8,13-16,21-24H2,1-2H3
InChIKeyIZBJXPATZJDQBA-UHFFFAOYSA-N
XLogP9.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.80
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

9,10-bis(2-ethylsulfanylethoxy)anthracene
CID 139902048
9,10-bis(3-hexylsulfanylpropoxy)anthracene
CID 139901998
9,10-dioctoxyanthracene
CID 21304201
2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
CID 139902066
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol
CID 139902109
6-[10-(6-hydroxyhexoxy)anthracen-9-yl]oxyhexan-1-ol
CID 153326321
1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone
CID 115659124
5-ethylsulfanylpentylbenzene
CID 90738401
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
2-chloro-9,10-di(pentadecoxy)anthracene
CID 139930219

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(6-ethylsulfanylhexoxy)anthracene?
The IUPAC name of 9,10-bis(6-ethylsulfanylhexoxy)anthracene (CID 139902059) is 9,10-bis(6-ethylsulfanylhexoxy)anthracene.
What is the SMILES notation for 9,10-bis(6-ethylsulfanylhexoxy)anthracene?
The canonical SMILES for 9,10-bis(6-ethylsulfanylhexoxy)anthracene is CCSCCCCCCOc1c2ccccc2c(OCCCCCCSCC)c2ccccc12.
What is the InChIKey of 9,10-bis(6-ethylsulfanylhexoxy)anthracene?
The InChIKey is IZBJXPATZJDQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O2S2/c1-3-33-23-15-7-5-13-21-31-29-25-17-9-11-19-27(25)30(28-20-12-10-18-26(28)29)32-22-14-6-8-16-24-34-4-2/h9-12,17-20H,3-8,13-16,21-24H2,1-2H3.
What are the key properties of 9,10-bis(6-ethylsulfanylhexoxy)anthracene?
9,10-bis(6-ethylsulfanylhexoxy)anthracene has a molecular weight of 498.80 g/mol, XLogP of 9.38, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(6-ethylsulfanylhexoxy)anthracene is sourced from PubChem (CID 139902059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).