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

C12H14ClFOS — CID 103052051

IUPAC5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
SMILESCC(C)C1SCc2c(F)ccc(Cl)c2C1O
InChIInChI=1S/C12H14ClFOS/c1-6(2)12-11(15)10-7(5-16-12)9(14)4-3-8(10)13/h3-4,6,11-12,15H,5H2,1-2H3
InChIKeyJNSPZSHNKDHVNB-UHFFFAOYSA-N
MW260.76 g/mol
LogP3.78
Rot. Bonds1

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

5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol (PubChem CID 103052051) has the molecular formula C12H14ClFOS and a molecular weight of 260.76 g/mol. Its IUPAC name is 5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol.

Molecular Properties

Compound Name5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
PubChem CID103052051
Molecular FormulaC12H14ClFOS
Molecular Weight260.76 g/mol
Exact Mass260.04
IUPAC Name5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
SMILESCC(C)C1SCc2c(F)ccc(Cl)c2C1O
InChIInChI=1S/C12H14ClFOS/c1-6(2)12-11(15)10-7(5-16-12)9(14)4-3-8(10)13/h3-4,6,11-12,15H,5H2,1-2H3
InChIKeyJNSPZSHNKDHVNB-UHFFFAOYSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 103052048
8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
CID 105356551
5-chloro-3-ethyl-8-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 103052110
8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356779
(5R)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 103052092
(5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 103052090
(5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82887321
6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82888742
(1R)-7-chloro-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 55275436
8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 102621993
(4R)-8-chloro-5-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 130501634
(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 105376420

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol?
The IUPAC name of 5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol (CID 103052051) is 5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol.
What is the SMILES notation for 5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol?
The canonical SMILES for 5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol is CC(C)C1SCc2c(F)ccc(Cl)c2C1O.
What is the InChIKey of 5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol?
The InChIKey is JNSPZSHNKDHVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFOS/c1-6(2)12-11(15)10-7(5-16-12)9(14)4-3-8(10)13/h3-4,6,11-12,15H,5H2,1-2H3.
What are the key properties of 5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol?
5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol has a molecular weight of 260.76 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol is sourced from PubChem (CID 103052051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).