pentacene-1-thiol

C22H14S — CID 86230358

IUPACpentacene-1-thiol
SMILESSc1cccc2cc3cc4cc5ccccc5cc4cc3cc12
InChIInChI=1S/C22H14S/c23-22-7-3-6-16-10-19-11-17-8-14-4-1-2-5-15(14)9-18(17)12-20(19)13-21(16)22/h1-13,23H
InChIKeyOSOKQZXPTSYNBM-UHFFFAOYSA-N
MW310.42 g/mol
LogP6.59
Rot. Bonds

About pentacene-1-thiol

pentacene-1-thiol (PubChem CID 86230358) has the molecular formula C22H14S and a molecular weight of 310.42 g/mol. Its IUPAC name is pentacene-1-thiol.

Molecular Properties

Compound Namepentacene-1-thiol
PubChem CID86230358
Molecular FormulaC22H14S
Molecular Weight310.42 g/mol
Exact Mass310.08
IUPAC Namepentacene-1-thiol
SMILESSc1cccc2cc3cc4cc5ccccc5cc4cc3cc12
InChIInChI=1S/C22H14S/c23-22-7-3-6-16-10-19-11-17-8-14-4-1-2-5-15(14)9-18(17)12-20(19)13-21(16)22/h1-13,23H
InChIKeyOSOKQZXPTSYNBM-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
anthracen-1-ylsulfanium
CID 23128637
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
1-chlorohexacene
CID 87838951
CID 174412764
CID 174412764
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene;tetracene
CID 173170734
decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
CID 90817842
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
6-sulfanylpentacen-1-ol
CID 140731781
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
gold;pentacene
CID 162013118

Frequently Asked Questions

What is the IUPAC name of pentacene-1-thiol?
The IUPAC name of pentacene-1-thiol (CID 86230358) is pentacene-1-thiol.
What is the SMILES notation for pentacene-1-thiol?
The canonical SMILES for pentacene-1-thiol is Sc1cccc2cc3cc4cc5ccccc5cc4cc3cc12.
What is the InChIKey of pentacene-1-thiol?
The InChIKey is OSOKQZXPTSYNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14S/c23-22-7-3-6-16-10-19-11-17-8-14-4-1-2-5-15(14)9-18(17)12-20(19)13-21(16)22/h1-13,23H.
What are the key properties of pentacene-1-thiol?
pentacene-1-thiol has a molecular weight of 310.42 g/mol, XLogP of 6.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacene-1-thiol is sourced from PubChem (CID 86230358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).