9,10-bis(3-hexylsulfanylpropoxy)anthracene

C32H46O2S2 — CID 139901998

IUPAC9,10-bis(3-hexylsulfanylpropoxy)anthracene
SMILESCCCCCCSCCCOc1c2ccccc2c(OCCCSCCCCCC)c2ccccc12
InChIInChI=1S/C32H46O2S2/c1-3-5-7-13-23-35-25-15-21-33-31-27-17-9-11-19-29(27)32(30-20-12-10-18-28(30)31)34-22-16-26-36-24-14-8-6-4-2/h9-12,17-20H,3-8,13-16,21-26H2,1-2H3
InChIKeyJBYRTDFMHPIKCX-UHFFFAOYSA-N
MW526.85 g/mol
LogP10.16
Rot. Bonds20

About 9,10-bis(3-hexylsulfanylpropoxy)anthracene

9,10-bis(3-hexylsulfanylpropoxy)anthracene (PubChem CID 139901998) has the molecular formula C32H46O2S2 and a molecular weight of 526.85 g/mol. Its IUPAC name is 9,10-bis(3-hexylsulfanylpropoxy)anthracene.

Molecular Properties

Compound Name9,10-bis(3-hexylsulfanylpropoxy)anthracene
PubChem CID139901998
Molecular FormulaC32H46O2S2
Molecular Weight526.85 g/mol
Exact Mass526.29
IUPAC Name9,10-bis(3-hexylsulfanylpropoxy)anthracene
SMILESCCCCCCSCCCOc1c2ccccc2c(OCCCSCCCCCC)c2ccccc12
InChIInChI=1S/C32H46O2S2/c1-3-5-7-13-23-35-25-15-21-33-31-27-17-9-11-19-29(27)32(30-20-12-10-18-28(30)31)34-22-16-26-36-24-14-8-6-4-2/h9-12,17-20H,3-8,13-16,21-26H2,1-2H3
InChIKeyJBYRTDFMHPIKCX-UHFFFAOYSA-N
XLogP10.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.85
LogP ≤ 510.16
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-dioctoxyanthracene
CID 21304201
9,10-bis(6-ethylsulfanylhexoxy)anthracene
CID 139902059
2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
CID 139902066
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene
CID 139902062
2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine
CID 139944398
9,10-bis(2-ethylsulfanylethoxy)anthracene
CID 139902048
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(3-hexylsulfanylpropoxy)anthracene?
The IUPAC name of 9,10-bis(3-hexylsulfanylpropoxy)anthracene (CID 139901998) is 9,10-bis(3-hexylsulfanylpropoxy)anthracene.
What is the SMILES notation for 9,10-bis(3-hexylsulfanylpropoxy)anthracene?
The canonical SMILES for 9,10-bis(3-hexylsulfanylpropoxy)anthracene is CCCCCCSCCCOc1c2ccccc2c(OCCCSCCCCCC)c2ccccc12.
What is the InChIKey of 9,10-bis(3-hexylsulfanylpropoxy)anthracene?
The InChIKey is JBYRTDFMHPIKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O2S2/c1-3-5-7-13-23-35-25-15-21-33-31-27-17-9-11-19-29(27)32(30-20-12-10-18-28(30)31)34-22-16-26-36-24-14-8-6-4-2/h9-12,17-20H,3-8,13-16,21-26H2,1-2H3.
What are the key properties of 9,10-bis(3-hexylsulfanylpropoxy)anthracene?
9,10-bis(3-hexylsulfanylpropoxy)anthracene has a molecular weight of 526.85 g/mol, XLogP of 10.16, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(3-hexylsulfanylpropoxy)anthracene is sourced from PubChem (CID 139901998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).