(1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol

C14H16BrN3O2S2 — CID 97314432

IUPAC(1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
SMILESO[C@H](CSc1nnc(N2CCOCC2)s1)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O2S2/c15-11-3-1-2-10(8-11)12(19)9-21-14-17-16-13(22-14)18-4-6-20-7-5-18/h1-3,8,12,19H,4-7,9H2/t12-/m1/s1
InChIKeyAADRTSOQXGADID-GFCCVEGCSA-N
MW402.34 g/mol
LogP2.96
Rot. Bonds5

About (1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol

(1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol (PubChem CID 97314432) has the molecular formula C14H16BrN3O2S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
PubChem CID97314432
Molecular FormulaC14H16BrN3O2S2
Molecular Weight402.34 g/mol
Exact Mass400.99
IUPAC Name(1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
SMILESO[C@H](CSc1nnc(N2CCOCC2)s1)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O2S2/c15-11-3-1-2-10(8-11)12(19)9-21-14-17-16-13(22-14)18-4-6-20-7-5-18/h1-3,8,12,19H,4-7,9H2/t12-/m1/s1
InChIKeyAADRTSOQXGADID-GFCCVEGCSA-N
XLogP2.96
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The IUPAC name of (1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol (CID 97314432) is (1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The canonical SMILES for (1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol is O[C@H](CSc1nnc(N2CCOCC2)s1)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The InChIKey is AADRTSOQXGADID-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16BrN3O2S2/c15-11-3-1-2-10(8-11)12(19)9-21-14-17-16-13(22-14)18-4-6-20-7-5-18/h1-3,8,12,19H,4-7,9H2/t12-/m1/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
(1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol has a molecular weight of 402.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol is sourced from PubChem (CID 97314432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).