3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one

C11H7ClO4S — CID 167628499

IUPAC3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one
SMILESCc1cc(O)c2c(c1O)C(O)=C(Cl)C(=O)C2=S
InChIInChI=1S/C11H7ClO4S/c1-3-2-4(13)5-6(8(3)14)9(15)7(12)10(16)11(5)17/h2,13-15H,1H3
InChIKeySUZGNKXLLWGNFA-UHFFFAOYSA-N
MW270.69 g/mol
LogP2.17
Rot. Bonds

About 3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one

3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one (PubChem CID 167628499) has the molecular formula C11H7ClO4S and a molecular weight of 270.69 g/mol. Its IUPAC name is 3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one.

Molecular Properties

Compound Name3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one
PubChem CID167628499
Molecular FormulaC11H7ClO4S
Molecular Weight270.69 g/mol
Exact Mass269.98
IUPAC Name3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one
SMILESCc1cc(O)c2c(c1O)C(O)=C(Cl)C(=O)C2=S
InChIInChI=1S/C11H7ClO4S/c1-3-2-4(13)5-6(8(3)14)9(15)7(12)10(16)11(5)17/h2,13-15H,1H3
InChIKeySUZGNKXLLWGNFA-UHFFFAOYSA-N
XLogP2.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one?
The IUPAC name of 3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one (CID 167628499) is 3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one.
What is the SMILES notation for 3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one?
The canonical SMILES for 3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one is Cc1cc(O)c2c(c1O)C(O)=C(Cl)C(=O)C2=S.
What is the InChIKey of 3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one?
The InChIKey is SUZGNKXLLWGNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO4S/c1-3-2-4(13)5-6(8(3)14)9(15)7(12)10(16)11(5)17/h2,13-15H,1H3.
What are the key properties of 3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one?
3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one has a molecular weight of 270.69 g/mol, XLogP of 2.17, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5,8-trihydroxy-6-methyl-1-sulfanylidenenaphthalen-2-one is sourced from PubChem (CID 167628499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).