3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol

C14H17ClN2O2S — CID 111542528

IUPAC3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSC(C)c1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C14H17ClN2O2S/c1-9(7-18)8-20-10(2)13-16-17-14(19-13)11-4-3-5-12(15)6-11/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyUQCVUNLMDLAIQH-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.81
Rot. Bonds6

About 3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol

3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol (PubChem CID 111542528) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol
PubChem CID111542528
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSC(C)c1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C14H17ClN2O2S/c1-9(7-18)8-20-10(2)13-16-17-14(19-13)11-4-3-5-12(15)6-11/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyUQCVUNLMDLAIQH-UHFFFAOYSA-N
XLogP3.81
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] acetate
CID 44605913
2-(3-chlorophenyl)-5-[1-(1,3-thiazol-2-ylsulfanyl)ethyl]-1,3,4-oxadiazole
CID 56792037
2-(3-chlorophenyl)-5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 8644330
[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595463
1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]propan-2-amine
CID 84700432
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7534203
2-(3-chlorophenyl)-5-[(1R)-1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-1,3,4-oxadiazole
CID 8799663
2-(3-chlorophenyl)-5-[(1S)-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 40815082
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7533972
(2R,6S)-4-[(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2,6-dimethylmorpholine
CID 29241115
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-octan-2-yl]acetamide
CID 8644351
2-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 55410520

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol (CID 111542528) is 3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol is CC(CO)CSC(C)c1nnc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol?
The InChIKey is UQCVUNLMDLAIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-9(7-18)8-20-10(2)13-16-17-14(19-13)11-4-3-5-12(15)6-11/h3-6,9-10,18H,7-8H2,1-2H3.
What are the key properties of 3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol?
3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol has a molecular weight of 312.82 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 111542528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).