(2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol

C12H13ClN2O3S — CID 97078393

IUPAC(2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol
SMILESOC[C@@H](O)CSCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H13ClN2O3S/c13-9-3-1-8(2-4-9)12-15-14-11(18-12)7-19-6-10(17)5-16/h1-4,10,16-17H,5-7H2/t10-/m1/s1
InChIKeyMQCNVWYEMGTVQR-SNVBAGLBSA-N
MW300.77 g/mol
LogP1.98
Rot. Bonds6

About (2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol

(2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol (PubChem CID 97078393) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is (2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol
PubChem CID97078393
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name(2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol
SMILESOC[C@@H](O)CSCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H13ClN2O3S/c13-9-3-1-8(2-4-9)12-15-14-11(18-12)7-19-6-10(17)5-16/h1-4,10,16-17H,5-7H2/t10-/m1/s1
InChIKeyMQCNVWYEMGTVQR-SNVBAGLBSA-N
XLogP1.98
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66104448
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol
CID 79682966
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid
CID 43238084
2-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2080446
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66103847
2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 47058440
methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate
CID 75510883
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170
2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 14567182
2-[(4-chlorophenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 78762124

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol?
The IUPAC name of (2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol (CID 97078393) is (2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol is OC[C@@H](O)CSCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of (2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol?
The InChIKey is MQCNVWYEMGTVQR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c13-9-3-1-8(2-4-9)12-15-14-11(18-12)7-19-6-10(17)5-16/h1-4,10,16-17H,5-7H2/t10-/m1/s1.
What are the key properties of (2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol?
(2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol has a molecular weight of 300.77 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 97078393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).