6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione

C12H11NO2S2 — CID 23319813

IUPAC6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione
SMILESCSC1=C(SC)C(=O)c2cc(N)ccc2C1=O
InChIInChI=1S/C12H11NO2S2/c1-16-11-9(14)7-4-3-6(13)5-8(7)10(15)12(11)17-2/h3-5H,13H2,1-2H3
InChIKeyZYMJLGBSYHQYOQ-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.59
Rot. Bonds2

About 6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione

6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione (PubChem CID 23319813) has the molecular formula C12H11NO2S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione
PubChem CID23319813
Molecular FormulaC12H11NO2S2
Molecular Weight265.36 g/mol
Exact Mass265.02
IUPAC Name6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione
SMILESCSC1=C(SC)C(=O)c2cc(N)ccc2C1=O
InChIInChI=1S/C12H11NO2S2/c1-16-11-9(14)7-4-3-6(13)5-8(7)10(15)12(11)17-2/h3-5H,13H2,1-2H3
InChIKeyZYMJLGBSYHQYOQ-UHFFFAOYSA-N
XLogP2.59
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione?
The IUPAC name of 6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione (CID 23319813) is 6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione.
What is the SMILES notation for 6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione?
The canonical SMILES for 6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione is CSC1=C(SC)C(=O)c2cc(N)ccc2C1=O.
What is the InChIKey of 6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione?
The InChIKey is ZYMJLGBSYHQYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S2/c1-16-11-9(14)7-4-3-6(13)5-8(7)10(15)12(11)17-2/h3-5H,13H2,1-2H3.
What are the key properties of 6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione?
6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione has a molecular weight of 265.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,3-bis(methylsulfanyl)naphthalene-1,4-dione is sourced from PubChem (CID 23319813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).