6-decylsulfanyl-13-methylpentacene

C33H36S — CID 134467528

IUPAC6-decylsulfanyl-13-methylpentacene
SMILESCCCCCCCCCCSc1c2cc3ccccc3cc2c(C)c2cc3ccccc3cc12
InChIInChI=1S/C33H36S/c1-3-4-5-6-7-8-9-14-19-34-33-31-22-27-17-12-10-15-25(27)20-29(31)24(2)30-21-26-16-11-13-18-28(26)23-32(30)33/h10-13,15-18,20-23H,3-9,14,19H2,1-2H3
InChIKeyMHOKREOWPQRNNW-UHFFFAOYSA-N
MW464.72 g/mol
LogP10.84
Rot. Bonds10

About 6-decylsulfanyl-13-methylpentacene

6-decylsulfanyl-13-methylpentacene (PubChem CID 134467528) has the molecular formula C33H36S and a molecular weight of 464.72 g/mol. Its IUPAC name is 6-decylsulfanyl-13-methylpentacene.

Molecular Properties

Compound Name6-decylsulfanyl-13-methylpentacene
PubChem CID134467528
Molecular FormulaC33H36S
Molecular Weight464.72 g/mol
Exact Mass464.25
IUPAC Name6-decylsulfanyl-13-methylpentacene
SMILESCCCCCCCCCCSc1c2cc3ccccc3cc2c(C)c2cc3ccccc3cc12
InChIInChI=1S/C33H36S/c1-3-4-5-6-7-8-9-14-19-34-33-31-22-27-17-12-10-15-25(27)20-29(31)24(2)30-21-26-16-11-13-18-28(26)23-32(30)33/h10-13,15-18,20-23H,3-9,14,19H2,1-2H3
InChIKeyMHOKREOWPQRNNW-UHFFFAOYSA-N
XLogP10.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 154692254
1-heptylsulfanyl-2-methoxynaphthalene
CID 10755818
3-hexylsulfanyl-1,2,4,5-tetramethylbenzene
CID 10777103
6,13-dimethylpentacene;ethane
CID 123724624
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1-methyl-2-undecylsulfanylbenzene
CID 173415196
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
nickel;octylsulfanylbenzene
CID 157277722
heptane;phenanthrene
CID 157482146
1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722
4,5-bis(butylsulfanyl)pyrene
CID 58825746
anthracene;hexan-1-ol
CID 174457209

Frequently Asked Questions

What is the IUPAC name of 6-decylsulfanyl-13-methylpentacene?
The IUPAC name of 6-decylsulfanyl-13-methylpentacene (CID 134467528) is 6-decylsulfanyl-13-methylpentacene.
What is the SMILES notation for 6-decylsulfanyl-13-methylpentacene?
The canonical SMILES for 6-decylsulfanyl-13-methylpentacene is CCCCCCCCCCSc1c2cc3ccccc3cc2c(C)c2cc3ccccc3cc12.
What is the InChIKey of 6-decylsulfanyl-13-methylpentacene?
The InChIKey is MHOKREOWPQRNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36S/c1-3-4-5-6-7-8-9-14-19-34-33-31-22-27-17-12-10-15-25(27)20-29(31)24(2)30-21-26-16-11-13-18-28(26)23-32(30)33/h10-13,15-18,20-23H,3-9,14,19H2,1-2H3.
What are the key properties of 6-decylsulfanyl-13-methylpentacene?
6-decylsulfanyl-13-methylpentacene has a molecular weight of 464.72 g/mol, XLogP of 10.84, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decylsulfanyl-13-methylpentacene is sourced from PubChem (CID 134467528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).