[(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol

C16H12F4O2S — CID 58445375

IUPAC[(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol
SMILESOC[C@@H]1COc2c(F)ccc(F)c2[C@H]1Sc1cc(F)cc(F)c1
InChIInChI=1S/C16H12F4O2S/c17-9-3-10(18)5-11(4-9)23-16-8(6-21)7-22-15-13(20)2-1-12(19)14(15)16/h1-5,8,16,21H,6-7H2/t8-,16+/m1/s1
InChIKeyRUBSDYOCPGZNFH-BCTVWOGZSA-N
MW344.33 g/mol
LogP4.08
Rot. Bonds3

About [(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol

[(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol (PubChem CID 58445375) has the molecular formula C16H12F4O2S and a molecular weight of 344.33 g/mol. Its IUPAC name is [(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol
PubChem CID58445375
Molecular FormulaC16H12F4O2S
Molecular Weight344.33 g/mol
Exact Mass344.05
IUPAC Name[(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol
SMILESOC[C@@H]1COc2c(F)ccc(F)c2[C@H]1Sc1cc(F)cc(F)c1
InChIInChI=1S/C16H12F4O2S/c17-9-3-10(18)5-11(4-9)23-16-8(6-21)7-22-15-13(20)2-1-12(19)14(15)16/h1-5,8,16,21H,6-7H2/t8-,16+/m1/s1
InChIKeyRUBSDYOCPGZNFH-BCTVWOGZSA-N
XLogP4.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol?
The IUPAC name of [(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol (CID 58445375) is [(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol?
The canonical SMILES for [(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol is OC[C@@H]1COc2c(F)ccc(F)c2[C@H]1Sc1cc(F)cc(F)c1.
What is the InChIKey of [(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol?
The InChIKey is RUBSDYOCPGZNFH-BCTVWOGZSA-N. The full InChI is InChI=1S/C16H12F4O2S/c17-9-3-10(18)5-11(4-9)23-16-8(6-21)7-22-15-13(20)2-1-12(19)14(15)16/h1-5,8,16,21H,6-7H2/t8-,16+/m1/s1.
What are the key properties of [(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol?
[(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol has a molecular weight of 344.33 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(3,5-difluorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol is sourced from PubChem (CID 58445375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).