(1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol

C12H14FN3OS2 — CID 63814167

IUPAC(1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol
SMILESC[C@@H](O)c1c(F)cccc1Sc1nnc(N(C)C)s1
InChIInChI=1S/C12H14FN3OS2/c1-7(17)10-8(13)5-4-6-9(10)18-12-15-14-11(19-12)16(2)3/h4-7,17H,1-3H3/t7-/m1/s1
InChIKeyLKFYUQJVUOGSQL-SSDOTTSWSA-N
MW299.40 g/mol
LogP2.95
Rot. Bonds4

About (1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol

(1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol (PubChem CID 63814167) has the molecular formula C12H14FN3OS2 and a molecular weight of 299.40 g/mol. Its IUPAC name is (1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol
PubChem CID63814167
Molecular FormulaC12H14FN3OS2
Molecular Weight299.40 g/mol
Exact Mass299.06
IUPAC Name(1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol
SMILESC[C@@H](O)c1c(F)cccc1Sc1nnc(N(C)C)s1
InChIInChI=1S/C12H14FN3OS2/c1-7(17)10-8(13)5-4-6-9(10)18-12-15-14-11(19-12)16(2)3/h4-7,17H,1-3H3/t7-/m1/s1
InChIKeyLKFYUQJVUOGSQL-SSDOTTSWSA-N
XLogP2.95
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol?
The IUPAC name of (1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol (CID 63814167) is (1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol.
What is the SMILES notation for (1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol?
The canonical SMILES for (1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol is C[C@@H](O)c1c(F)cccc1Sc1nnc(N(C)C)s1.
What is the InChIKey of (1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol?
The InChIKey is LKFYUQJVUOGSQL-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14FN3OS2/c1-7(17)10-8(13)5-4-6-9(10)18-12-15-14-11(19-12)16(2)3/h4-7,17H,1-3H3/t7-/m1/s1.
What are the key properties of (1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol?
(1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol has a molecular weight of 299.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-6-fluorophenyl]ethanol is sourced from PubChem (CID 63814167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).