4-[(3,5-difluorophenyl)methyl]thiolan-3-ol

C11H12F2OS — CID 105407728

IUPAC4-[(3,5-difluorophenyl)methyl]thiolan-3-ol
SMILESOC1CSCC1Cc1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2OS/c12-9-2-7(3-10(13)4-9)1-8-5-15-6-11(8)14/h2-4,8,11,14H,1,5-6H2
InChIKeyBDCWAAZSSKEZST-UHFFFAOYSA-N
MW230.28 g/mol
LogP2.23
Rot. Bonds2

About 4-[(3,5-difluorophenyl)methyl]thiolan-3-ol

4-[(3,5-difluorophenyl)methyl]thiolan-3-ol (PubChem CID 105407728) has the molecular formula C11H12F2OS and a molecular weight of 230.28 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]thiolan-3-ol.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methyl]thiolan-3-ol
PubChem CID105407728
Molecular FormulaC11H12F2OS
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name4-[(3,5-difluorophenyl)methyl]thiolan-3-ol
SMILESOC1CSCC1Cc1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2OS/c12-9-2-7(3-10(13)4-9)1-8-5-15-6-11(8)14/h2-4,8,11,14H,1,5-6H2
InChIKeyBDCWAAZSSKEZST-UHFFFAOYSA-N
XLogP2.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol
CID 25049747
5-Phenyl-4-(trifluoromethylsulfanyl)pentan-1-ol
CID 177856264
(2S,3R)-2-tert-butylsulfanyl-4-methyl-1-phenylpentan-3-ol
CID 15257345
3-[1-(2,6-Difluorophenyl)ethylsulfanyl]propane-1,2-diol
CID 71862759
1-Sulfanyl-4-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 53751960
(3R)-3-(3,5-difluorophenyl)-3-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)propan-1-ol
CID 57936004
(3R)-3-(3,5-difluorophenyl)-3-(1,1-dihydroxythian-4-yl)propan-1-ol
CID 68712112
1-(2-Fluorophenyl)-5-methylsulfanylpentan-2-ol
CID 70305624
5-(2-Fluorophenyl)-5-methylsulfanylpentan-2-ol
CID 70306041
trans-2-(3,5-Difluorobenzyl)cyclopentanol
CID 86713721
2-(3-Fluorophenyl)-4-prop-1-en-2-yl-2,5-dihydrothiophen-3-ol
CID 89728549
cis-(1S,2R)-2-[(3,5-difluorophenyl)methyl]cyclopentan-1-ol
CID 90074272

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methyl]thiolan-3-ol?
The IUPAC name of 4-[(3,5-difluorophenyl)methyl]thiolan-3-ol (CID 105407728) is 4-[(3,5-difluorophenyl)methyl]thiolan-3-ol.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methyl]thiolan-3-ol?
The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]thiolan-3-ol is OC1CSCC1Cc1cc(F)cc(F)c1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methyl]thiolan-3-ol?
The InChIKey is BDCWAAZSSKEZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2OS/c12-9-2-7(3-10(13)4-9)1-8-5-15-6-11(8)14/h2-4,8,11,14H,1,5-6H2.
What are the key properties of 4-[(3,5-difluorophenyl)methyl]thiolan-3-ol?
4-[(3,5-difluorophenyl)methyl]thiolan-3-ol has a molecular weight of 230.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methyl]thiolan-3-ol is sourced from PubChem (CID 105407728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).