5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol

C9H7ClF2OS — CID 145411205

IUPAC5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol
SMILESFC1(F)CCOc2c(S)ccc(Cl)c21
InChIInChI=1S/C9H7ClF2OS/c10-5-1-2-6(14)8-7(5)9(11,12)3-4-13-8/h1-2,14H,3-4H2
InChIKeyAQFRKTUAFVFBJE-UHFFFAOYSA-N
MW236.67 g/mol
LogP3.50
Rot. Bonds

About 5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol

5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol (PubChem CID 145411205) has the molecular formula C9H7ClF2OS and a molecular weight of 236.67 g/mol. Its IUPAC name is 5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol.

Molecular Properties

Compound Name5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol
PubChem CID145411205
Molecular FormulaC9H7ClF2OS
Molecular Weight236.67 g/mol
Exact Mass235.99
IUPAC Name5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol
SMILESFC1(F)CCOc2c(S)ccc(Cl)c21
InChIInChI=1S/C9H7ClF2OS/c10-5-1-2-6(14)8-7(5)9(11,12)3-4-13-8/h1-2,14H,3-4H2
InChIKeyAQFRKTUAFVFBJE-UHFFFAOYSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.67
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-3,3-difluoro-2,4-dihydrochromene
CID 59606713
3,7-Dichloro-2-(trifluoromethyl)phenoxathiine
CID 67908916
5-Chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonyl chloride
CID 132203079
(5-Chloro-8-chlorosulfonyl-4-methyl-2,3-dihydrochromen-4-yl) 2,2,2-trifluoroacetate
CID 132203483
[5-Chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
CID 138520549
8-Benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene
CID 138520596
5-chloro-4-(trifluoromethyl)-3,4-dihydro-2H-chromene-8-sulfonyl chloride
CID 174946790
6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol
CID 177336481
5-Chloro-4,4-difluoro-2,3-dihydrochromene
CID 84721981
5-Chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene
CID 57263647
5-Chloro-4-methyl-8-sulfanyl-2,3-dihydrochromen-4-ol
CID 142600990
5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol
CID 145411169

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol?
The IUPAC name of 5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol (CID 145411205) is 5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol.
What is the SMILES notation for 5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol?
The canonical SMILES for 5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol is FC1(F)CCOc2c(S)ccc(Cl)c21.
What is the InChIKey of 5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol?
The InChIKey is AQFRKTUAFVFBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2OS/c10-5-1-2-6(14)8-7(5)9(11,12)3-4-13-8/h1-2,14H,3-4H2.
What are the key properties of 5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol?
5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol has a molecular weight of 236.67 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol is sourced from PubChem (CID 145411205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).