1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one

C15H8Cl2OS — CID 167575439

IUPAC1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one
SMILESCc1cc(Cl)c2c(c1Cl)C(=S)c1ccccc1C2=O
InChIInChI=1S/C15H8Cl2OS/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,1H3
InChIKeyRPCHMSLFICRWGE-UHFFFAOYSA-N
MW307.20 g/mol
LogP4.61
Rot. Bonds

About 1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one

1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one (PubChem CID 167575439) has the molecular formula C15H8Cl2OS and a molecular weight of 307.20 g/mol. Its IUPAC name is 1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one.

Molecular Properties

Compound Name1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one
PubChem CID167575439
Molecular FormulaC15H8Cl2OS
Molecular Weight307.20 g/mol
Exact Mass305.97
IUPAC Name1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one
SMILESCc1cc(Cl)c2c(c1Cl)C(=S)c1ccccc1C2=O
InChIInChI=1S/C15H8Cl2OS/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,1H3
InChIKeyRPCHMSLFICRWGE-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4,7-dichloro-5-methyl-2-benzofuran-1,3-dione
CID 59861862
2-chloro-3-methylanthracene-9,10-dione;2,3-dichloroanthracene-9,10-dione
CID 162025224
1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione
CID 70527047
2-chloro-1-methylfluoren-9-one
CID 132580137
3-methyl-10-sulfanylideneanthracen-9-one
CID 139845298
sodium 1-amino-4-chloro-9,10-dioxoanthracene-2-sulfonate
CID 23703063
1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
CID 158117057
1-amino-3-chloro-2-methylanthracene-9,10-dione
CID 20540580
6-methylbenzo[a]anthracene-7,12-dione
CID 12934886
2-chloro-4-methylbenzo[h]quinoline-5,6-dione
CID 86148975
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
1-chloro-4-(dimethylamino)anthracene-9,10-dione
CID 14225856

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one?
The IUPAC name of 1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one (CID 167575439) is 1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one.
What is the SMILES notation for 1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one?
The canonical SMILES for 1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one is Cc1cc(Cl)c2c(c1Cl)C(=S)c1ccccc1C2=O.
What is the InChIKey of 1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one?
The InChIKey is RPCHMSLFICRWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2OS/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,1H3.
What are the key properties of 1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one?
1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one has a molecular weight of 307.20 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-3-methyl-10-sulfanylideneanthracen-9-one is sourced from PubChem (CID 167575439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).