8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol

C12H14BrFOS — CID 105356548

IUPAC8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
SMILESCC(C)C1SCc2c(Br)ccc(F)c2C1O
InChIInChI=1S/C12H14BrFOS/c1-6(2)12-11(15)10-7(5-16-12)8(13)3-4-9(10)14/h3-4,6,11-12,15H,5H2,1-2H3
InChIKeyBOBGROFHTKQCCT-UHFFFAOYSA-N
MW305.21 g/mol
LogP3.89
Rot. Bonds1

About 8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol

8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol (PubChem CID 105356548) has the molecular formula C12H14BrFOS and a molecular weight of 305.21 g/mol. Its IUPAC name is 8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol.

Molecular Properties

Compound Name8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
PubChem CID105356548
Molecular FormulaC12H14BrFOS
Molecular Weight305.21 g/mol
Exact Mass303.99
IUPAC Name8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
SMILESCC(C)C1SCc2c(Br)ccc(F)c2C1O
InChIInChI=1S/C12H14BrFOS/c1-6(2)12-11(15)10-7(5-16-12)8(13)3-4-9(10)14/h3-4,6,11-12,15H,5H2,1-2H3
InChIKeyBOBGROFHTKQCCT-UHFFFAOYSA-N
XLogP3.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
CID 103052051
9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82885595
(5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82887321
8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
CID 105356551
5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol
CID 82886978
6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82888742
(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 105376420
8-bromo-5-fluoro-1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 63272100
1-(3-bromo-2,6-difluorophenyl)-4-propan-2-ylcyclohexan-1-ol
CID 106941217
8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356779
8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 102880090
(5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 103052048

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol?
The IUPAC name of 8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol (CID 105356548) is 8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol.
What is the SMILES notation for 8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol?
The canonical SMILES for 8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol is CC(C)C1SCc2c(Br)ccc(F)c2C1O.
What is the InChIKey of 8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol?
The InChIKey is BOBGROFHTKQCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFOS/c1-6(2)12-11(15)10-7(5-16-12)8(13)3-4-9(10)14/h3-4,6,11-12,15H,5H2,1-2H3.
What are the key properties of 8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol?
8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol has a molecular weight of 305.21 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol is sourced from PubChem (CID 105356548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).