methyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate

C6H7ClN2O2S3 — CID 23048329

IUPACmethyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(SCl)s1
InChIInChI=1S/C6H7ClN2O2S3/c1-11-4(10)2-3-12-5-8-9-6(13-5)14-7/h2-3H2,1H3
InChIKeyBMFDTGDTLVRBGE-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.44
Rot. Bonds5

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

methyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 23048329) has the molecular formula C6H7ClN2O2S3 and a molecular weight of 270.79 g/mol. Its IUPAC name is methyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID23048329
Molecular FormulaC6H7ClN2O2S3
Molecular Weight270.79 g/mol
Exact Mass269.94
IUPAC Namemethyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(SCl)s1
InChIInChI=1S/C6H7ClN2O2S3/c1-11-4(10)2-3-12-5-8-9-6(13-5)14-7/h2-3H2,1H3
InChIKeyBMFDTGDTLVRBGE-UHFFFAOYSA-N
XLogP2.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 23048329) is methyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is COC(=O)CCSc1nnc(SCl)s1.
What is the InChIKey of methyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is BMFDTGDTLVRBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2S3/c1-11-4(10)2-3-12-5-8-9-6(13-5)14-7/h2-3H2,1H3.
What are the key properties of methyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
methyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 270.79 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chlorosulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 23048329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).