6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol

C9H8ClFOS — CID 177336481

IUPAC6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol
SMILESFc1c(Cl)cc2c(c1S)OCCC2
InChIInChI=1S/C9H8ClFOS/c10-6-4-5-2-1-3-12-8(5)9(13)7(6)11/h4,13H,1-3H2
InChIKeyKVYSMJRFIWWXEG-UHFFFAOYSA-N
MW218.68 g/mol
LogP3.09
Rot. Bonds

About 6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol

6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol (PubChem CID 177336481) has the molecular formula C9H8ClFOS and a molecular weight of 218.68 g/mol. Its IUPAC name is 6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol.

Molecular Properties

Compound Name6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol
PubChem CID177336481
Molecular FormulaC9H8ClFOS
Molecular Weight218.68 g/mol
Exact Mass218.00
IUPAC Name6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol
SMILESFc1c(Cl)cc2c(c1S)OCCC2
InChIInChI=1S/C9H8ClFOS/c10-6-4-5-2-1-3-12-8(5)9(13)7(6)11/h4,13H,1-3H2
InChIKeyKVYSMJRFIWWXEG-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 53.09
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

6-Chloro-3,4-dihydro-2H-1-benzopyran
CID 12725196
(3R)-6-chloro-3-fluoro-3,4-dihydro-2H-chromene
CID 162403028
6-Chloro-3-fluoro-3-methyl-2,4-dihydrochromene
CID 177851363
6-Chloro-7-fluoro-3,3-dimethyl-2,4-dihydrochromene
CID 57131856
6-Chloro-8-fluorochroman
CID 83397400
6-chloro-7,8-difluoro-2-methyl-3,4-dihydro-2H-chromene
CID 130311725
6-Chloro-2-ethyl-8-methylsulfanyl-2-(trifluoromethyl)chromene
CID 141097907
6-chloro-7-fluoro-3,4-dihydro-2H-chromene
CID 171787765
6-chloro-8-fluoro-4-methyl-3,4-dihydro-2H-chromene
CID 175804511
(2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol
CID 57361832
cis-6-Chloro-2-(trifluoromethyl)chromane-4-thiol
CID 76520116
3-Chloro-2-fluoro-6-methoxy-5-methylbenzenesulfonyl chloride
CID 84713464

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol?
The IUPAC name of 6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol (CID 177336481) is 6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol.
What is the SMILES notation for 6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol?
The canonical SMILES for 6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol is Fc1c(Cl)cc2c(c1S)OCCC2.
What is the InChIKey of 6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol?
The InChIKey is KVYSMJRFIWWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFOS/c10-6-4-5-2-1-3-12-8(5)9(13)7(6)11/h4,13H,1-3H2.
What are the key properties of 6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol?
6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol has a molecular weight of 218.68 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol is sourced from PubChem (CID 177336481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).