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

C24H30O2S2 — CID 139902124

IUPAC2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene
SMILESCCCSCOc1c2ccccc2c(OCSCCC)c2cc(CC)ccc12
InChIInChI=1S/C24H30O2S2/c1-4-13-27-16-25-23-19-9-7-8-10-20(19)24(26-17-28-14-5-2)22-15-18(6-3)11-12-21(22)23/h7-12,15H,4-6,13-14,16-17H2,1-3H3
InChIKeyACBWELLCBIAZOI-UHFFFAOYSA-N
MW414.64 g/mol
LogP7.51
Rot. Bonds11

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

2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene (PubChem CID 139902124) has the molecular formula C24H30O2S2 and a molecular weight of 414.64 g/mol. Its IUPAC name is 2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene.

Molecular Properties

Compound Name2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene
PubChem CID139902124
Molecular FormulaC24H30O2S2
Molecular Weight414.64 g/mol
Exact Mass414.17
IUPAC Name2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene
SMILESCCCSCOc1c2ccccc2c(OCSCCC)c2cc(CC)ccc12
InChIInChI=1S/C24H30O2S2/c1-4-13-27-16-25-23-19-9-7-8-10-20(19)24(26-17-28-14-5-2)22-15-18(6-3)11-12-21(22)23/h7-12,15H,4-6,13-14,16-17H2,1-3H3
InChIKeyACBWELLCBIAZOI-UHFFFAOYSA-N
XLogP7.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 57.51
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

1,4-Dimethoxyanthracene
CID 83107
2,2'-Dimethoxy-1,1'-binaphthyl
CID 235616
1-Methoxyphenanthrene
CID 43547
Anthracene, 9,10-methoxy-
CID 614085
Multicaulin
CID 467782
AR-D38 2,7-Dimethoxyphenanthrene
CID 299494
9,10-Diethoxyanthracene
CID 111623
2-Benzyl-4-methoxynaphthalen-1-ol
CID 13782100
4-Methoxy-4-[3-(naphthalen-2-ylmethoxy)-phenyl]-tetrahydro-thiopyran (0.1 hydrate)
CID 14985864
2-(3-Methoxy-benzyl)-naphthalen-1-ol
CID 15617842
9-Methoxyanthracene
CID 16965
6-Methoxy-2,2-dimethyl-2H-naphtho(1,2-b)pyran
CID 174859

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene?
The IUPAC name of 2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene (CID 139902124) is 2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene.
What is the SMILES notation for 2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene?
The canonical SMILES for 2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene is CCCSCOc1c2ccccc2c(OCSCCC)c2cc(CC)ccc12.
What is the InChIKey of 2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene?
The InChIKey is ACBWELLCBIAZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2S2/c1-4-13-27-16-25-23-19-9-7-8-10-20(19)24(26-17-28-14-5-2)22-15-18(6-3)11-12-21(22)23/h7-12,15H,4-6,13-14,16-17H2,1-3H3.
What are the key properties of 2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene?
2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene has a molecular weight of 414.64 g/mol, XLogP of 7.51, 11 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(propylsulfanylmethoxy)anthracene is sourced from PubChem (CID 139902124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).