2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione

C16H18O4S — CID 142691059

IUPAC2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCSC1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C16H18O4S/c1-4-5-8-21-13-9-10(17)14-11(19-2)6-7-12(20-3)15(14)16(13)18/h6-7,9H,4-5,8H2,1-3H3
InChIKeyZEUIBLBFHPDYLE-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.50
Rot. Bonds6

About 2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione

2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 142691059) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID142691059
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCSC1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C16H18O4S/c1-4-5-8-21-13-9-10(17)14-11(19-2)6-7-12(20-3)15(14)16(13)18/h6-7,9H,4-5,8H2,1-3H3
InChIKeyZEUIBLBFHPDYLE-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 57410783
2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 142711894
2-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 634823
2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10496652
2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione
CID 69187139
2-(ethylamino)-5,8-dimethoxynaphthalene-1,4-dione
CID 67425404
5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione
CID 10636032
2-heptylsulfanylnaphthalene-1,4-dione
CID 57411027
2-(1-dodecoxy-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 10838655
5,8-dimethoxy-2-[2-(methylamino)ethylamino]naphthalene-1,4-dione
CID 142711879
2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione
CID 72547559
6-chloro-2-hexylsulfanylnaphthalene-1,4-dione
CID 19909011

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione (CID 142691059) is 2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione is CCCCSC1=CC(=O)c2c(OC)ccc(OC)c2C1=O.
What is the InChIKey of 2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is ZEUIBLBFHPDYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-4-5-8-21-13-9-10(17)14-11(19-2)6-7-12(20-3)15(14)16(13)18/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione?
2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 306.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 142691059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).