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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Related Compounds

4,5-dichloro-7-fluoro-1-benzothiophene
CID 131053718
2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile
CID 130883941
4,5-dichloro-7-methylsulfanyl-1-benzothiophene
CID 130825861
4,7-dichloro-6-(difluoromethyl)-1-benzothiophene
CID 130785826
5,6-dichloro-1-benzothiophene-7-carboxylic acid
CID 130926256
4,5,6-trichloro-1-benzothiophene
CID 91440805
3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione
CID 126765633
7-chloro-1-benzothiophene-4-carbonitrile
CID 130063068
7-chloro-5H-thieno[2,3-d]pyridazin-4-one
CID 131850485
6-amino-7-chloro-1-benzothiophene-4-thiol
CID 130803456
methyl 7-chloro-1-benzothiophene-4-carboxylate
CID 130063077
CID 59792618
CID 59792618

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).