(2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol

C10H8ClF3OS — CID 57361832

IUPAC(2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol
SMILESFC(F)(F)[C@H]1C[C@@H](S)c2cc(Cl)ccc2O1
InChIInChI=1S/C10H8ClF3OS/c11-5-1-2-7-6(3-5)8(16)4-9(15-7)10(12,13)14/h1-3,8-9,16H,4H2/t8-,9-/m1/s1
InChIKeyJSPBSRAYNGAABT-RKDXNWHRSA-N
MW268.69 g/mol
LogP4.02
Rot. Bonds

About (2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol

(2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol (PubChem CID 57361832) has the molecular formula C10H8ClF3OS and a molecular weight of 268.69 g/mol. Its IUPAC name is (2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol.

Molecular Properties

Compound Name(2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol
PubChem CID57361832
Molecular FormulaC10H8ClF3OS
Molecular Weight268.69 g/mol
Exact Mass267.99
IUPAC Name(2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol
SMILESFC(F)(F)[C@H]1C[C@@H](S)c2cc(Cl)ccc2O1
InChIInChI=1S/C10H8ClF3OS/c11-5-1-2-7-6(3-5)8(16)4-9(15-7)10(12,13)14/h1-3,8-9,16H,4H2/t8-,9-/m1/s1
InChIKeyJSPBSRAYNGAABT-RKDXNWHRSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 54.02
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

(2R,4S)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-ol
CID 42558642
(4R)-6-chloro-2-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104980323
6-chloro-2-cyclopropyl-3,4-dihydro-2H-chromen-4-amine
CID 114709076
(1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene
CID 99864807
6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol
CID 114714497
6-chloro-2-cyclopentyl-3,4-dihydro-2H-chromen-4-ol
CID 114714546
(4R)-6-chloro-2-cycloheptyl-3,4-dihydro-2H-chromen-4-ol
CID 104949265
(4R)-6-chloro-2-(2-chlorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945093
(4R)-2-(4-chloro-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104980344
(4S)-6-chloro-2-(3,4-difluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104948892
(4R)-6-chloro-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104949234
6-chloro-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714427

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol?
The IUPAC name of (2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol (CID 57361832) is (2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol.
What is the SMILES notation for (2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol?
The canonical SMILES for (2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol is FC(F)(F)[C@H]1C[C@@H](S)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol?
The InChIKey is JSPBSRAYNGAABT-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H8ClF3OS/c11-5-1-2-7-6(3-5)8(16)4-9(15-7)10(12,13)14/h1-3,8-9,16H,4H2/t8-,9-/m1/s1.
What are the key properties of (2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol?
(2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol has a molecular weight of 268.69 g/mol, XLogP of 4.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-4-thiol is sourced from PubChem (CID 57361832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).