2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione

C14H13ClO2S — CID 166451184

IUPAC2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione
SMILESCC(C)(C)SC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13ClO2S/c1-14(2,3)18-13-10(15)11(16)8-6-4-5-7-9(8)12(13)17/h4-7H,1-3H3
InChIKeyCKJGIESSAVIWSF-UHFFFAOYSA-N
MW280.78 g/mol
LogP4.05
Rot. Bonds1

About 2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione

2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione (PubChem CID 166451184) has the molecular formula C14H13ClO2S and a molecular weight of 280.78 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione
PubChem CID166451184
Molecular FormulaC14H13ClO2S
Molecular Weight280.78 g/mol
Exact Mass280.03
IUPAC Name2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione
SMILESCC(C)(C)SC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13ClO2S/c1-14(2,3)18-13-10(15)11(16)8-6-4-5-7-9(8)12(13)17/h4-7H,1-3H3
InChIKeyCKJGIESSAVIWSF-UHFFFAOYSA-N
XLogP4.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione?
The IUPAC name of 2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione (CID 166451184) is 2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione.
What is the SMILES notation for 2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione?
The canonical SMILES for 2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione is CC(C)(C)SC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione?
The InChIKey is CKJGIESSAVIWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2S/c1-14(2,3)18-13-10(15)11(16)8-6-4-5-7-9(8)12(13)17/h4-7H,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione?
2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione has a molecular weight of 280.78 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-3-chloronaphthalene-1,4-dione is sourced from PubChem (CID 166451184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).