methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate

C9H12N2O2S2 — CID 77074684

IUPACmethyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
SMILESCOC(=O)C(C)=CCSc1nnc(C)s1
InChIInChI=1S/C9H12N2O2S2/c1-6(8(12)13-3)4-5-14-9-11-10-7(2)15-9/h4H,5H2,1-3H3
InChIKeyMLPUTOKMFDVZQQ-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.06
Rot. Bonds4

About methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate

methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate (PubChem CID 77074684) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
PubChem CID77074684
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Namemethyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
SMILESCOC(=O)C(C)=CCSc1nnc(C)s1
InChIInChI=1S/C9H12N2O2S2/c1-6(8(12)13-3)4-5-14-9-11-10-7(2)15-9/h4H,5H2,1-3H3
InChIKeyMLPUTOKMFDVZQQ-UHFFFAOYSA-N
XLogP2.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate (CID 77074684) is methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate is COC(=O)C(C)=CCSc1nnc(C)s1.
What is the InChIKey of methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
The InChIKey is MLPUTOKMFDVZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-6(8(12)13-3)4-5-14-9-11-10-7(2)15-9/h4H,5H2,1-3H3.
What are the key properties of methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate has a molecular weight of 244.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate is sourced from PubChem (CID 77074684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).