1,11-bis(methylsulfanyl)pentacene-5,7-diol

C24H18O2S2 — CID 91194135

IUPAC1,11-bis(methylsulfanyl)pentacene-5,7-diol
SMILESCSc1cccc2c(O)c3cc4c(O)c5cccc(SC)c5cc4cc3cc12
InChIInChI=1S/C24H18O2S2/c1-27-21-7-3-5-15-19(21)10-13-9-14-11-20-16(6-4-8-22(20)28-2)24(26)18(14)12-17(13)23(15)25/h3-12,25-26H,1-2H3
InChIKeyHRLJDRNYFDFTIC-UHFFFAOYSA-N
MW402.54 g/mol
LogP7.15
Rot. Bonds2

About 1,11-bis(methylsulfanyl)pentacene-5,7-diol

1,11-bis(methylsulfanyl)pentacene-5,7-diol (PubChem CID 91194135) has the molecular formula C24H18O2S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1,11-bis(methylsulfanyl)pentacene-5,7-diol.

Molecular Properties

Compound Name1,11-bis(methylsulfanyl)pentacene-5,7-diol
PubChem CID91194135
Molecular FormulaC24H18O2S2
Molecular Weight402.54 g/mol
Exact Mass402.07
IUPAC Name1,11-bis(methylsulfanyl)pentacene-5,7-diol
SMILESCSc1cccc2c(O)c3cc4c(O)c5cccc(SC)c5cc4cc3cc12
InChIInChI=1S/C24H18O2S2/c1-27-21-7-3-5-15-19(21)10-13-9-14-11-20-16(6-4-8-22(20)28-2)24(26)18(14)12-17(13)23(15)25/h3-12,25-26H,1-2H3
InChIKeyHRLJDRNYFDFTIC-UHFFFAOYSA-N
XLogP7.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-methylsulfanylnaphthalen-1-ol
CID 130033866
1,4,5,8-tetrakis(methylsulfanyl)anthracene
CID 12637826
4-methylsulfanylbenzo[a]anthracene
CID 134198751
5-methylsulfanylnaphthalen-2-ol
CID 130033798
1,4,8,11-tetramethylpentacen-6-ol
CID 141185126
ethene;1-methyl-5-methylsulfanylnaphthalene;propane
CID 165122097
2-methylsulfanylphenol;naphthalene
CID 174459188
1-hydroxysulfanylanthracene
CID 90092868
2-amino-3-methylsulfanylphenol
CID 23540046
5-methylsulfanylnaphthalene-2-sulfonic acid
CID 6611028
(5-methylsulfanylisoquinolin-3-yl)oxyboronic acid
CID 175983006
6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione
CID 70940434

Frequently Asked Questions

What is the IUPAC name of 1,11-bis(methylsulfanyl)pentacene-5,7-diol?
The IUPAC name of 1,11-bis(methylsulfanyl)pentacene-5,7-diol (CID 91194135) is 1,11-bis(methylsulfanyl)pentacene-5,7-diol.
What is the SMILES notation for 1,11-bis(methylsulfanyl)pentacene-5,7-diol?
The canonical SMILES for 1,11-bis(methylsulfanyl)pentacene-5,7-diol is CSc1cccc2c(O)c3cc4c(O)c5cccc(SC)c5cc4cc3cc12.
What is the InChIKey of 1,11-bis(methylsulfanyl)pentacene-5,7-diol?
The InChIKey is HRLJDRNYFDFTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O2S2/c1-27-21-7-3-5-15-19(21)10-13-9-14-11-20-16(6-4-8-22(20)28-2)24(26)18(14)12-17(13)23(15)25/h3-12,25-26H,1-2H3.
What are the key properties of 1,11-bis(methylsulfanyl)pentacene-5,7-diol?
1,11-bis(methylsulfanyl)pentacene-5,7-diol has a molecular weight of 402.54 g/mol, XLogP of 7.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-bis(methylsulfanyl)pentacene-5,7-diol is sourced from PubChem (CID 91194135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).