2-pentyl-1-sulfanylanthracene-9,10-dione

C19H18O2S — CID 70467498

IUPAC2-pentyl-1-sulfanylanthracene-9,10-dione
SMILESCCCCCc1ccc2c(c1S)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18O2S/c1-2-3-4-7-12-10-11-15-16(19(12)22)18(21)14-9-6-5-8-13(14)17(15)20/h5-6,8-11,22H,2-4,7H2,1H3
InChIKeyLYIDUYUCQZYSAK-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.48
Rot. Bonds4

About 2-pentyl-1-sulfanylanthracene-9,10-dione

2-pentyl-1-sulfanylanthracene-9,10-dione (PubChem CID 70467498) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-pentyl-1-sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name2-pentyl-1-sulfanylanthracene-9,10-dione
PubChem CID70467498
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Name2-pentyl-1-sulfanylanthracene-9,10-dione
SMILESCCCCCc1ccc2c(c1S)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18O2S/c1-2-3-4-7-12-10-11-15-16(19(12)22)18(21)14-9-6-5-8-13(14)17(15)20/h5-6,8-11,22H,2-4,7H2,1H3
InChIKeyLYIDUYUCQZYSAK-UHFFFAOYSA-N
XLogP4.48
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417
1,2-dihexylanthracene-9,10-dione;thiophene
CID 159808201
1-butylfluoren-9-one
CID 14598470
2-octylanthracene-9,10-dione
CID 141254876
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione
CID 174787165
(2-nonylphenyl)phosphane;phosphane
CID 174846019
1-hydroxy-2-pentyl-10H-anthracen-9-one
CID 175148432
1-(dipentylamino)anthracene-9,10-dione
CID 70291028
1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid
CID 142727983
2-butyl-3-sulfanylnaphthalene-1,4-dione
CID 175119987
anthracene-9,10-dione;propane
CID 162068050

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1-sulfanylanthracene-9,10-dione?
The IUPAC name of 2-pentyl-1-sulfanylanthracene-9,10-dione (CID 70467498) is 2-pentyl-1-sulfanylanthracene-9,10-dione.
What is the SMILES notation for 2-pentyl-1-sulfanylanthracene-9,10-dione?
The canonical SMILES for 2-pentyl-1-sulfanylanthracene-9,10-dione is CCCCCc1ccc2c(c1S)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-pentyl-1-sulfanylanthracene-9,10-dione?
The InChIKey is LYIDUYUCQZYSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S/c1-2-3-4-7-12-10-11-15-16(19(12)22)18(21)14-9-6-5-8-13(14)17(15)20/h5-6,8-11,22H,2-4,7H2,1H3.
What are the key properties of 2-pentyl-1-sulfanylanthracene-9,10-dione?
2-pentyl-1-sulfanylanthracene-9,10-dione has a molecular weight of 310.42 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1-sulfanylanthracene-9,10-dione is sourced from PubChem (CID 70467498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).