2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate

C11H18N2O2S3 — CID 118910818

IUPAC2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCSc1nnc(SCCC(=O)OCC(C)(C)C)s1
InChIInChI=1S/C11H18N2O2S3/c1-11(2,3)7-15-8(14)5-6-17-10-13-12-9(16-4)18-10/h5-7H2,1-4H3
InChIKeyBDWVDBZXNFORLX-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.33
Rot. Bonds6

About 2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate

2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 118910818) has the molecular formula C11H18N2O2S3 and a molecular weight of 306.48 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID118910818
Molecular FormulaC11H18N2O2S3
Molecular Weight306.48 g/mol
Exact Mass306.05
IUPAC Name2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCSc1nnc(SCCC(=O)OCC(C)(C)C)s1
InChIInChI=1S/C11H18N2O2S3/c1-11(2,3)7-15-8(14)5-6-17-10-13-12-9(16-4)18-10/h5-7H2,1-4H3
InChIKeyBDWVDBZXNFORLX-UHFFFAOYSA-N
XLogP3.33
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of 2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 118910818) is 2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for 2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for 2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is CSc1nnc(SCCC(=O)OCC(C)(C)C)s1.
What is the InChIKey of 2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is BDWVDBZXNFORLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S3/c1-11(2,3)7-15-8(14)5-6-17-10-13-12-9(16-4)18-10/h5-7H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 306.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 118910818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).