(4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol

C9H8Cl2OS — CID 107311182

IUPAC(4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol
SMILESO[C@H]1CSCc2c1ccc(Cl)c2Cl
InChIInChI=1S/C9H8Cl2OS/c10-7-2-1-5-6(9(7)11)3-13-4-8(5)12/h1-2,8,12H,3-4H2/t8-/m0/s1
InChIKeyPGKZCHINWDIVJO-QMMMGPOBSA-N
MW235.13 g/mol
LogP3.27
Rot. Bonds

About (4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol

(4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol (PubChem CID 107311182) has the molecular formula C9H8Cl2OS and a molecular weight of 235.13 g/mol. Its IUPAC name is (4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol.

Molecular Properties

Compound Name(4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol
PubChem CID107311182
Molecular FormulaC9H8Cl2OS
Molecular Weight235.13 g/mol
Exact Mass233.97
IUPAC Name(4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol
SMILESO[C@H]1CSCc2c1ccc(Cl)c2Cl
InChIInChI=1S/C9H8Cl2OS/c10-7-2-1-5-6(9(7)11)3-13-4-8(5)12/h1-2,8,12H,3-4H2/t8-/m0/s1
InChIKeyPGKZCHINWDIVJO-QMMMGPOBSA-N
XLogP3.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.13
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-8-chloro-3,4-dihydro-1H-isothiochromen-4-ol
CID 82886568
7,8-dichloro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 107311199
4,5-dichloro-2,3-dihydro-1H-inden-1-ol
CID 22757692
8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 107311219
5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol
CID 82887640
(4R)-3,4-dihydro-1H-benzo[h]isothiochromen-4-ol
CID 82885880
8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol
CID 82887429
(4S)-8-chloro-7-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 103954719
(4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 102864772
(4R)-6-chloro-7-fluoro-3,4-dihydro-1H-isothiochromen-4-ol
CID 107898639
(4R)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 102864771
7-chloro-2,3-dihydro-1-benzothiophen-3-ol
CID 13162405

Frequently Asked Questions

What is the IUPAC name of (4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol?
The IUPAC name of (4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol (CID 107311182) is (4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol.
What is the SMILES notation for (4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol?
The canonical SMILES for (4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol is O[C@H]1CSCc2c1ccc(Cl)c2Cl.
What is the InChIKey of (4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol?
The InChIKey is PGKZCHINWDIVJO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8Cl2OS/c10-7-2-1-5-6(9(7)11)3-13-4-8(5)12/h1-2,8,12H,3-4H2/t8-/m0/s1.
What are the key properties of (4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol?
(4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol has a molecular weight of 235.13 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol is sourced from PubChem (CID 107311182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).