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

C14H16BrN3OS2 — CID 95055294

IUPAC(1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
SMILESO[C@H](CSc1nnc(N2CCCC2)s1)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3OS2/c15-11-5-3-4-10(8-11)12(19)9-20-14-17-16-13(21-14)18-6-1-2-7-18/h3-5,8,12,19H,1-2,6-7,9H2/t12-/m1/s1
InChIKeyBVFWUOVJHRHMJP-GFCCVEGCSA-N
MW386.34 g/mol
LogP3.73
Rot. Bonds5

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

(1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol (PubChem CID 95055294) has the molecular formula C14H16BrN3OS2 and a molecular weight of 386.34 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
PubChem CID95055294
Molecular FormulaC14H16BrN3OS2
Molecular Weight386.34 g/mol
Exact Mass384.99
IUPAC Name(1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
SMILESO[C@H](CSc1nnc(N2CCCC2)s1)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3OS2/c15-11-5-3-4-10(8-11)12(19)9-20-14-17-16-13(21-14)18-6-1-2-7-18/h3-5,8,12,19H,1-2,6-7,9H2/t12-/m1/s1
InChIKeyBVFWUOVJHRHMJP-GFCCVEGCSA-N
XLogP3.73
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 75416884
CID 75416884
CID 75417307
CID 75417307
CID 95035546
CID 95035546
CID 97313956
CID 97313956
CID 97314432
CID 97314432
CID 110005305
CID 110005305

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The IUPAC name of (1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol (CID 95055294) is (1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The canonical SMILES for (1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol is O[C@H](CSc1nnc(N2CCCC2)s1)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The InChIKey is BVFWUOVJHRHMJP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16BrN3OS2/c15-11-5-3-4-10(8-11)12(19)9-20-14-17-16-13(21-14)18-6-1-2-7-18/h3-5,8,12,19H,1-2,6-7,9H2/t12-/m1/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
(1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol has a molecular weight of 386.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol is sourced from PubChem (CID 95055294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).