methyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate

C7H10N2O2S2 — CID 43378286

IUPACmethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate
SMILESCOC(=O)CCCSc1nncs1
InChIInChI=1S/C7H10N2O2S2/c1-11-6(10)3-2-4-12-7-9-8-5-13-7/h5H,2-4H2,1H3
InChIKeyBCMRPHDQSRRLCX-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.58
Rot. Bonds5

About methyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate

methyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate (PubChem CID 43378286) has the molecular formula C7H10N2O2S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate
PubChem CID43378286
Molecular FormulaC7H10N2O2S2
Molecular Weight218.30 g/mol
Exact Mass218.02
IUPAC Namemethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate
SMILESCOC(=O)CCCSc1nncs1
InChIInChI=1S/C7H10N2O2S2/c1-11-6(10)3-2-4-12-7-9-8-5-13-7/h5H,2-4H2,1H3
InChIKeyBCMRPHDQSRRLCX-UHFFFAOYSA-N
XLogP1.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate?
The IUPAC name of methyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate (CID 43378286) is methyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for methyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for methyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate is COC(=O)CCCSc1nncs1.
What is the InChIKey of methyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate?
The InChIKey is BCMRPHDQSRRLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S2/c1-11-6(10)3-2-4-12-7-9-8-5-13-7/h5H,2-4H2,1H3.
What are the key properties of methyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate?
methyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate has a molecular weight of 218.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 43378286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).