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

C14H16BrN3OS2 — CID 97313956

IUPAC(1R)-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-/m0/s1
InChIKeyBVFWUOVJHRHMJP-LBPRGKRZSA-N
MW386.34 g/mol
LogP3.73
Rot. Bonds5

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

(1R)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol (PubChem CID 97313956) has the molecular formula C14H16BrN3OS2 and a molecular weight of 386.34 g/mol. Its IUPAC name is (1R)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name(1R)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
PubChem CID97313956
Molecular FormulaC14H16BrN3OS2
Molecular Weight386.34 g/mol
Exact Mass384.99
IUPAC Name(1R)-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-/m0/s1
InChIKeyBVFWUOVJHRHMJP-LBPRGKRZSA-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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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The IUPAC name of (1R)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol (CID 97313956) is (1R)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol.
What is the SMILES notation for (1R)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The canonical SMILES for (1R)-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 (1R)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The InChIKey is BVFWUOVJHRHMJP-LBPRGKRZSA-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-/m0/s1.
What are the key properties of (1R)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
(1R)-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 (1R)-1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol is sourced from PubChem (CID 97313956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).