3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole

C14H17N3OS2 — CID 82904775

IUPAC3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole
SMILESCc1ccc(SCc2noc(C3CSCCN3)n2)cc1
InChIInChI=1S/C14H17N3OS2/c1-10-2-4-11(5-3-10)20-9-13-16-14(18-17-13)12-8-19-7-6-15-12/h2-5,12,15H,6-9H2,1H3
InChIKeyJYMMLQCILMVQQF-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.05
Rot. Bonds4

About 3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole

3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole (PubChem CID 82904775) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole
PubChem CID82904775
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole
SMILESCc1ccc(SCc2noc(C3CSCCN3)n2)cc1
InChIInChI=1S/C14H17N3OS2/c1-10-2-4-11(5-3-10)20-9-13-16-14(18-17-13)12-8-19-7-6-15-12/h2-5,12,15H,6-9H2,1H3
InChIKeyJYMMLQCILMVQQF-UHFFFAOYSA-N
XLogP3.05
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743508
5-thiomorpholin-3-yl-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 82904776
5-thiomorpholin-3-yl-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 82905084
3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine
CID 66039920
4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine
CID 79215857
N-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66264900
3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 79372368
3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473918
4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83192305
5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114351036
3-(4-methoxy-3-methylphenyl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole
CID 82904694
(3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912402

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole (CID 82904775) is 3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole is Cc1ccc(SCc2noc(C3CSCCN3)n2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole?
The InChIKey is JYMMLQCILMVQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-10-2-4-11(5-3-10)20-9-13-16-14(18-17-13)12-8-19-7-6-15-12/h2-5,12,15H,6-9H2,1H3.
What are the key properties of 3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole?
3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole has a molecular weight of 307.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 82904775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).