pentacen-2-ylmethanethiol

C23H16S — CID 59381280

IUPACpentacen-2-ylmethanethiol
SMILESSCc1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C23H16S/c24-14-15-5-6-18-10-22-12-20-8-16-3-1-2-4-17(16)9-21(20)13-23(22)11-19(18)7-15/h1-13,24H,14H2
InChIKeySHUFXWIQORREAC-UHFFFAOYSA-N
MW324.45 g/mol
LogP6.73
Rot. Bonds1

About pentacen-2-ylmethanethiol

pentacen-2-ylmethanethiol (PubChem CID 59381280) has the molecular formula C23H16S and a molecular weight of 324.45 g/mol. Its IUPAC name is pentacen-2-ylmethanethiol.

Molecular Properties

Compound Namepentacen-2-ylmethanethiol
PubChem CID59381280
Molecular FormulaC23H16S
Molecular Weight324.45 g/mol
Exact Mass324.10
IUPAC Namepentacen-2-ylmethanethiol
SMILESSCc1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C23H16S/c24-14-15-5-6-18-10-22-12-20-8-16-3-1-2-4-17(16)9-21(20)13-23(22)11-19(18)7-15/h1-13,24H,14H2
InChIKeySHUFXWIQORREAC-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 56.73
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

2-(fluoromethyl)anthracene
CID 175235135
pentacen-2-ylmethanamine
CID 162482734
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
2-(naphthalen-2-ylmethyl)naphthalene
CID 14123480
(6-methoxynaphthalen-2-yl)methanethiol
CID 79884829
2-butyltetracene
CID 177478805
2-butylpentacene
CID 172754039
(naphthalen-2-ylmethylamino)methanethiol
CID 115228012
gold;pentacene
CID 162013118
2-octylanthracene
CID 23131226
ethane;2-ethylnaphthalene
CID 90684887
2-benzylnaphthalene
CID 11948

Frequently Asked Questions

What is the IUPAC name of pentacen-2-ylmethanethiol?
The IUPAC name of pentacen-2-ylmethanethiol (CID 59381280) is pentacen-2-ylmethanethiol.
What is the SMILES notation for pentacen-2-ylmethanethiol?
The canonical SMILES for pentacen-2-ylmethanethiol is SCc1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1.
What is the InChIKey of pentacen-2-ylmethanethiol?
The InChIKey is SHUFXWIQORREAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16S/c24-14-15-5-6-18-10-22-12-20-8-16-3-1-2-4-17(16)9-21(20)13-23(22)11-19(18)7-15/h1-13,24H,14H2.
What are the key properties of pentacen-2-ylmethanethiol?
pentacen-2-ylmethanethiol has a molecular weight of 324.45 g/mol, XLogP of 6.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacen-2-ylmethanethiol is sourced from PubChem (CID 59381280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).