4-pentyl-1-sulfanylidenenaphthalen-2-one

C15H16OS — CID 87737171

IUPAC4-pentyl-1-sulfanylidenenaphthalen-2-one
SMILESCCCCCC1=CC(=O)C(=S)c2ccccc21
InChIInChI=1S/C15H16OS/c1-2-3-4-7-11-10-14(16)15(17)13-9-6-5-8-12(11)13/h5-6,8-10H,2-4,7H2,1H3
InChIKeyWRVHZKNWPLFROF-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.95
Rot. Bonds4

About 4-pentyl-1-sulfanylidenenaphthalen-2-one

4-pentyl-1-sulfanylidenenaphthalen-2-one (PubChem CID 87737171) has the molecular formula C15H16OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 4-pentyl-1-sulfanylidenenaphthalen-2-one.

Molecular Properties

Compound Name4-pentyl-1-sulfanylidenenaphthalen-2-one
PubChem CID87737171
Molecular FormulaC15H16OS
Molecular Weight244.36 g/mol
Exact Mass244.09
IUPAC Name4-pentyl-1-sulfanylidenenaphthalen-2-one
SMILESCCCCCC1=CC(=O)C(=S)c2ccccc21
InChIInChI=1S/C15H16OS/c1-2-3-4-7-11-10-14(16)15(17)13-9-6-5-8-12(11)13/h5-6,8-10H,2-4,7H2,1H3
InChIKeyWRVHZKNWPLFROF-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-heptylnaphthalene-1,4-dione
CID 3016258
2-hexylnaphthalene-1,4-dione
CID 14200725
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
5-chloro-2-dodecylnaphthalene-1,4-dione
CID 21325244
4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one
CID 141292545
2-heptyl-5-methoxynaphthalene-1,4-dione
CID 86065569
2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione
CID 91743440
3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one
CID 139943437
2-dec-3-ynylnaphthalene-1,4-dione
CID 165064818
1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione
CID 57059146
3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
CID 57054989
2-heptylcyclohexa-2,5-diene-1,4-dione
CID 154029427

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1-sulfanylidenenaphthalen-2-one?
The IUPAC name of 4-pentyl-1-sulfanylidenenaphthalen-2-one (CID 87737171) is 4-pentyl-1-sulfanylidenenaphthalen-2-one.
What is the SMILES notation for 4-pentyl-1-sulfanylidenenaphthalen-2-one?
The canonical SMILES for 4-pentyl-1-sulfanylidenenaphthalen-2-one is CCCCCC1=CC(=O)C(=S)c2ccccc21.
What is the InChIKey of 4-pentyl-1-sulfanylidenenaphthalen-2-one?
The InChIKey is WRVHZKNWPLFROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS/c1-2-3-4-7-11-10-14(16)15(17)13-9-6-5-8-12(11)13/h5-6,8-10H,2-4,7H2,1H3.
What are the key properties of 4-pentyl-1-sulfanylidenenaphthalen-2-one?
4-pentyl-1-sulfanylidenenaphthalen-2-one has a molecular weight of 244.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1-sulfanylidenenaphthalen-2-one is sourced from PubChem (CID 87737171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).