6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one

C16H10Cl2O2S — CID 95401053

IUPAC6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one
SMILESCc1c(C2=CC=CCC2=S)c(=O)oc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C16H10Cl2O2S/c1-8-11-6-9(17)7-12(18)15(11)20-16(19)14(8)10-4-2-3-5-13(10)21/h2-4,6-7H,5H2,1H3
InChIKeyZTHYBVLPRRUSHU-UHFFFAOYSA-N
MW337.23 g/mol
LogP5.12
Rot. Bonds1

About 6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one

6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one (PubChem CID 95401053) has the molecular formula C16H10Cl2O2S and a molecular weight of 337.23 g/mol. Its IUPAC name is 6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one.

Molecular Properties

Compound Name6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one
PubChem CID95401053
Molecular FormulaC16H10Cl2O2S
Molecular Weight337.23 g/mol
Exact Mass335.98
IUPAC Name6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one
SMILESCc1c(C2=CC=CCC2=S)c(=O)oc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C16H10Cl2O2S/c1-8-11-6-9(17)7-12(18)15(11)20-16(19)14(8)10-4-2-3-5-13(10)21/h2-4,6-7H,5H2,1H3
InChIKeyZTHYBVLPRRUSHU-UHFFFAOYSA-N
XLogP5.12
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.23
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one?
The IUPAC name of 6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one (CID 95401053) is 6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one.
What is the SMILES notation for 6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one?
The canonical SMILES for 6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one is Cc1c(C2=CC=CCC2=S)c(=O)oc2c(Cl)cc(Cl)cc12.
What is the InChIKey of 6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one?
The InChIKey is ZTHYBVLPRRUSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2O2S/c1-8-11-6-9(17)7-12(18)15(11)20-16(19)14(8)10-4-2-3-5-13(10)21/h2-4,6-7H,5H2,1H3.
What are the key properties of 6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one?
6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one has a molecular weight of 337.23 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-4-methyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one is sourced from PubChem (CID 95401053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).