7,8-dichlorothiochromen-4-one

C9H4Cl2OS — CID 130051374

IUPAC7,8-dichlorothiochromen-4-one
SMILESO=c1ccsc2c(Cl)c(Cl)ccc12
InChIInChI=1S/C9H4Cl2OS/c10-6-2-1-5-7(12)3-4-13-9(5)8(6)11/h1-4H
InChIKeyLDNGXLCRGUKEQC-UHFFFAOYSA-N
MW231.10 g/mol
LogP3.57
Rot. Bonds

About 7,8-dichlorothiochromen-4-one

7,8-dichlorothiochromen-4-one (PubChem CID 130051374) has the molecular formula C9H4Cl2OS and a molecular weight of 231.10 g/mol. Its IUPAC name is 7,8-dichlorothiochromen-4-one.

Molecular Properties

Compound Name7,8-dichlorothiochromen-4-one
PubChem CID130051374
Molecular FormulaC9H4Cl2OS
Molecular Weight231.10 g/mol
Exact Mass229.94
IUPAC Name7,8-dichlorothiochromen-4-one
SMILESO=c1ccsc2c(Cl)c(Cl)ccc12
InChIInChI=1S/C9H4Cl2OS/c10-6-2-1-5-7(12)3-4-13-9(5)8(6)11/h1-4H
InChIKeyLDNGXLCRGUKEQC-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.10
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichlorothiochromen-4-one?
The IUPAC name of 7,8-dichlorothiochromen-4-one (CID 130051374) is 7,8-dichlorothiochromen-4-one.
What is the SMILES notation for 7,8-dichlorothiochromen-4-one?
The canonical SMILES for 7,8-dichlorothiochromen-4-one is O=c1ccsc2c(Cl)c(Cl)ccc12.
What is the InChIKey of 7,8-dichlorothiochromen-4-one?
The InChIKey is LDNGXLCRGUKEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2OS/c10-6-2-1-5-7(12)3-4-13-9(5)8(6)11/h1-4H.
What are the key properties of 7,8-dichlorothiochromen-4-one?
7,8-dichlorothiochromen-4-one has a molecular weight of 231.10 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichlorothiochromen-4-one is sourced from PubChem (CID 130051374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).