2-butyl-3-sulfanylnaphthalene-1,4-dione

C14H14O2S — CID 175119987

IUPAC2-butyl-3-sulfanylnaphthalene-1,4-dione
SMILESCCCCC1=C(S)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O2S/c1-2-3-6-11-12(15)9-7-4-5-8-10(9)13(16)14(11)17/h4-5,7-8,17H,2-3,6H2,1H3
InChIKeyPTOVJXHESJOMDI-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.44
Rot. Bonds3

About 2-butyl-3-sulfanylnaphthalene-1,4-dione

2-butyl-3-sulfanylnaphthalene-1,4-dione (PubChem CID 175119987) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-butyl-3-sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-butyl-3-sulfanylnaphthalene-1,4-dione
PubChem CID175119987
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name2-butyl-3-sulfanylnaphthalene-1,4-dione
SMILESCCCCC1=C(S)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O2S/c1-2-3-6-11-12(15)9-7-4-5-8-10(9)13(16)14(11)17/h4-5,7-8,17H,2-3,6H2,1H3
InChIKeyPTOVJXHESJOMDI-UHFFFAOYSA-N
XLogP3.44
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibutylinden-1-one
CID 10657817
2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 122393317
2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione
CID 151802176
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
10-(2,3-dipropylcycloprop-2-en-1-ylidene)anthracen-9-one
CID 628791
1-butylfluoren-9-one
CID 14598470
anthracene-9,10-dione;propane
CID 162068050
3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione
CID 10638224
2-pentyl-1-sulfanylanthracene-9,10-dione
CID 70467498
2-butyl-3,6-dimethylnaphthalene-1,4-dione
CID 10444415
2-methyl-3-propylinden-1-one
CID 10465047
2-propan-2-yloxy-3-propylnaphthalene-1,4-dione
CID 19872802

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-sulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-butyl-3-sulfanylnaphthalene-1,4-dione (CID 175119987) is 2-butyl-3-sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-butyl-3-sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-butyl-3-sulfanylnaphthalene-1,4-dione is CCCCC1=C(S)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-butyl-3-sulfanylnaphthalene-1,4-dione?
The InChIKey is PTOVJXHESJOMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-2-3-6-11-12(15)9-7-4-5-8-10(9)13(16)14(11)17/h4-5,7-8,17H,2-3,6H2,1H3.
What are the key properties of 2-butyl-3-sulfanylnaphthalene-1,4-dione?
2-butyl-3-sulfanylnaphthalene-1,4-dione has a molecular weight of 246.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 175119987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).