3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one

C8H10N2OS3 — CID 115279632

IUPAC3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one
SMILESCSc1nnc(SC2CCC(=O)C2)s1
InChIInChI=1S/C8H10N2OS3/c1-12-7-9-10-8(14-7)13-6-3-2-5(11)4-6/h6H,2-4H2,1H3
InChIKeyFMRAGEGCFYVVFL-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.47
Rot. Bonds3

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

3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one (PubChem CID 115279632) has the molecular formula C8H10N2OS3 and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one
PubChem CID115279632
Molecular FormulaC8H10N2OS3
Molecular Weight246.38 g/mol
Exact Mass246.00
IUPAC Name3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one
SMILESCSc1nnc(SC2CCC(=O)C2)s1
InChIInChI=1S/C8H10N2OS3/c1-12-7-9-10-8(14-7)13-6-3-2-5(11)4-6/h6H,2-4H2,1H3
InChIKeyFMRAGEGCFYVVFL-UHFFFAOYSA-N
XLogP2.47
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one?
The IUPAC name of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one (CID 115279632) is 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one.
What is the SMILES notation for 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one?
The canonical SMILES for 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one is CSc1nnc(SC2CCC(=O)C2)s1.
What is the InChIKey of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one?
The InChIKey is FMRAGEGCFYVVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS3/c1-12-7-9-10-8(14-7)13-6-3-2-5(11)4-6/h6H,2-4H2,1H3.
What are the key properties of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one?
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one has a molecular weight of 246.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentan-1-one is sourced from PubChem (CID 115279632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).