1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione

C19H14N2O4S — CID 162657428

IUPAC1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione
SMILESCn1ccnc1SCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C19H14N2O4S/c1-21-6-5-20-19(21)26-9-10-7-12-16(14(23)8-10)18(25)15-11(17(12)24)3-2-4-13(15)22/h2-8,22-23H,9H2,1H3
InChIKeyBXKMXYHKORASMI-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.90
Rot. Bonds3

About 1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione

1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione (PubChem CID 162657428) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione
PubChem CID162657428
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione
SMILESCn1ccnc1SCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C19H14N2O4S/c1-21-6-5-20-19(21)26-9-10-7-12-16(14(23)8-10)18(25)15-11(17(12)24)3-2-4-13(15)22/h2-8,22-23H,9H2,1H3
InChIKeyBXKMXYHKORASMI-UHFFFAOYSA-N
XLogP2.90
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione (CID 162657428) is 1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione is Cn1ccnc1SCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione?
The InChIKey is BXKMXYHKORASMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S/c1-21-6-5-20-19(21)26-9-10-7-12-16(14(23)8-10)18(25)15-11(17(12)24)3-2-4-13(15)22/h2-8,22-23H,9H2,1H3.
What are the key properties of 1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione?
1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione has a molecular weight of 366.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione is sourced from PubChem (CID 162657428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).