methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate

C15H18N2O2S2 — CID 146108423

IUPACmethyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate
SMILESCOC(=O)C(C)(C)CSCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C15H18N2O2S2/c1-15(2,14(18)19-3)10-20-9-12-16-17-13(21-12)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyHOSCLEYYRQESQO-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.64
Rot. Bonds6

About methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate

methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate (PubChem CID 146108423) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate
PubChem CID146108423
Molecular FormulaC15H18N2O2S2
Molecular Weight322.45 g/mol
Exact Mass322.08
IUPAC Namemethyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate
SMILESCOC(=O)C(C)(C)CSCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C15H18N2O2S2/c1-15(2,14(18)19-3)10-20-9-12-16-17-13(21-12)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyHOSCLEYYRQESQO-UHFFFAOYSA-N
XLogP3.64
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate (CID 146108423) is methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate is COC(=O)C(C)(C)CSCc1nnc(-c2ccccc2)s1.
What is the InChIKey of methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate?
The InChIKey is HOSCLEYYRQESQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-15(2,14(18)19-3)10-20-9-12-16-17-13(21-12)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate?
methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate has a molecular weight of 322.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 146108423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).