6-sulfanylpentacen-1-ol

C22H14OS — CID 140731781

IUPAC6-sulfanylpentacen-1-ol
SMILESOc1cccc2cc3c(S)c4cc5ccccc5cc4cc3cc12
InChIInChI=1S/C22H14OS/c23-21-7-3-6-15-11-20-17(12-18(15)21)9-16-8-13-4-1-2-5-14(13)10-19(16)22(20)24/h1-12,23-24H
InChIKeyYVMPYOFMZJYPDE-UHFFFAOYSA-N
MW326.42 g/mol
LogP6.29
Rot. Bonds

About 6-sulfanylpentacen-1-ol

6-sulfanylpentacen-1-ol (PubChem CID 140731781) has the molecular formula C22H14OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 6-sulfanylpentacen-1-ol.

Molecular Properties

Compound Name6-sulfanylpentacen-1-ol
PubChem CID140731781
Molecular FormulaC22H14OS
Molecular Weight326.42 g/mol
Exact Mass326.08
IUPAC Name6-sulfanylpentacen-1-ol
SMILESOc1cccc2cc3c(S)c4cc5ccccc5cc4cc3cc12
InChIInChI=1S/C22H14OS/c23-21-7-3-6-15-11-20-17(12-18(15)21)9-16-8-13-4-1-2-5-14(13)10-19(16)22(20)24/h1-12,23-24H
InChIKeyYVMPYOFMZJYPDE-UHFFFAOYSA-N
XLogP6.29
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

heptacen-1-ol
CID 150633624
octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaen-10-ol
CID 87638914
pentacene-1-thiol
CID 86230358
benzo[a]anthracen-1-ol;methane
CID 88728153
azane;benzo[a]anthracen-1-ol
CID 87178862
1-anthracen-1-ylanthracene-2,3-diol
CID 140777781
CID 89262500
CID 89262500
6,7-dichloronaphthalen-1-ol
CID 82254274
anthracene-1,8-diol;naphthalene-1,4-dione
CID 174610279
anthra[1,2-c]dioxet-3-ol
CID 168873543
3-methylanthracene-1,2,4,8-tetrol
CID 91004047
4-hydroxyanthracen-1-olate
CID 143324809

Frequently Asked Questions

What is the IUPAC name of 6-sulfanylpentacen-1-ol?
The IUPAC name of 6-sulfanylpentacen-1-ol (CID 140731781) is 6-sulfanylpentacen-1-ol.
What is the SMILES notation for 6-sulfanylpentacen-1-ol?
The canonical SMILES for 6-sulfanylpentacen-1-ol is Oc1cccc2cc3c(S)c4cc5ccccc5cc4cc3cc12.
What is the InChIKey of 6-sulfanylpentacen-1-ol?
The InChIKey is YVMPYOFMZJYPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14OS/c23-21-7-3-6-15-11-20-17(12-18(15)21)9-16-8-13-4-1-2-5-14(13)10-19(16)22(20)24/h1-12,23-24H.
What are the key properties of 6-sulfanylpentacen-1-ol?
6-sulfanylpentacen-1-ol has a molecular weight of 326.42 g/mol, XLogP of 6.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylpentacen-1-ol is sourced from PubChem (CID 140731781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).