2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione

C14H14O3S — CID 144551857

IUPAC2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione
SMILESCC1=C(OCCCS)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O3S/c1-9-12(15)10-5-2-3-6-11(10)13(16)14(9)17-7-4-8-18/h2-3,5-6,18H,4,7-8H2,1H3
InChIKeyQXYPSSKTHRBLGY-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.68
Rot. Bonds4

About 2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione

2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione (PubChem CID 144551857) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione
PubChem CID144551857
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione
SMILESCC1=C(OCCCS)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O3S/c1-9-12(15)10-5-2-3-6-11(10)13(16)14(9)17-7-4-8-18/h2-3,5-6,18H,4,7-8H2,1H3
InChIKeyQXYPSSKTHRBLGY-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione
CID 89429037
6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide
CID 71461141
2-butoxy-3-chloronaphthalene-1,4-dione
CID 11118965
2-chloro-3-pentoxynaphthalene-1,4-dione
CID 10945787
2,3-bis[2-(2-methoxyethoxy)ethoxy]naphthalene-1,4-dione
CID 132569255
3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium
CID 71452155
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
3-phenoxypropane-1-thiol
CID 18792707
2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione
CID 139785691
2-ethoxy-3-tributylstannylnaphthalene-1,4-dione
CID 15174825
CID 89078504
CID 89078504
2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione
CID 13445965

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione (CID 144551857) is 2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione is CC1=C(OCCCS)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione?
The InChIKey is QXYPSSKTHRBLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-9-12(15)10-5-2-3-6-11(10)13(16)14(9)17-7-4-8-18/h2-3,5-6,18H,4,7-8H2,1H3.
What are the key properties of 2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione?
2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione has a molecular weight of 262.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione is sourced from PubChem (CID 144551857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).