1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol

C12H13F2N3OS2 — CID 86787875

IUPAC1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
SMILESCN(C)c1nnc(SCC(O)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C12H13F2N3OS2/c1-17(2)11-15-16-12(20-11)19-6-10(18)7-3-4-8(13)9(14)5-7/h3-5,10,18H,6H2,1-2H3
InChIKeyCKRZTYARVOHFOA-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.71
Rot. Bonds5

About 1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol

1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol (PubChem CID 86787875) has the molecular formula C12H13F2N3OS2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
PubChem CID86787875
Molecular FormulaC12H13F2N3OS2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
SMILESCN(C)c1nnc(SCC(O)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C12H13F2N3OS2/c1-17(2)11-15-16-12(20-11)19-6-10(18)7-3-4-8(13)9(14)5-7/h3-5,10,18H,6H2,1-2H3
InChIKeyCKRZTYARVOHFOA-UHFFFAOYSA-N
XLogP2.71
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol with MolForge

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Related Compounds

3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
CID 79822181
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanol
CID 47148704
(1R)-1-(3,4-difluorophenyl)propan-1-ol
CID 58995112
(1R)-1-(3,4-difluorophenyl)propan-1-ol;(1S)-1-(3,4-difluorophenyl)propan-1-ol
CID 159931966
5-[2-amino-1-(4-fluorophenyl)ethyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738884
(1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol
CID 63814167
1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47148653
(1R)-1-(2,6-difluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
CID 95647161
5-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 64610673
1-(3,4-difluorophenyl)ethane-1,2-diol
CID 71469386
methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 81091198
(1S)-1-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 94189887

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol (CID 86787875) is 1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol is CN(C)c1nnc(SCC(O)c2ccc(F)c(F)c2)s1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
The InChIKey is CKRZTYARVOHFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3OS2/c1-17(2)11-15-16-12(20-11)19-6-10(18)7-3-4-8(13)9(14)5-7/h3-5,10,18H,6H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol has a molecular weight of 317.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol is sourced from PubChem (CID 86787875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).