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

C15H14N2OS3 — CID 2806059

IUPAC3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenylcyclohex-2-en-1-one
SMILESCSc1nnc(SC2=CC(=O)CC(c3ccccc3)C2)s1
InChIInChI=1S/C15H14N2OS3/c1-19-14-16-17-15(21-14)20-13-8-11(7-12(18)9-13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyWDLAIVBTFNPRAO-UHFFFAOYSA-N
MW334.49 g/mol
LogP4.38
Rot. Bonds4

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

3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 2806059) has the molecular formula C15H14N2OS3 and a molecular weight of 334.49 g/mol. Its IUPAC name is 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenylcyclohex-2-en-1-one
PubChem CID2806059
Molecular FormulaC15H14N2OS3
Molecular Weight334.49 g/mol
Exact Mass334.03
IUPAC Name3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenylcyclohex-2-en-1-one
SMILESCSc1nnc(SC2=CC(=O)CC(c3ccccc3)C2)s1
InChIInChI=1S/C15H14N2OS3/c1-19-14-16-17-15(21-14)20-13-8-11(7-12(18)9-13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyWDLAIVBTFNPRAO-UHFFFAOYSA-N
XLogP4.38
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 54.38
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]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenylcyclohex-2-en-1-one (CID 2806059) is 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenylcyclohex-2-en-1-one is CSc1nnc(SC2=CC(=O)CC(c3ccccc3)C2)s1.
What is the InChIKey of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is WDLAIVBTFNPRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS3/c1-19-14-16-17-15(21-14)20-13-8-11(7-12(18)9-13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenylcyclohex-2-en-1-one?
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 334.49 g/mol, XLogP of 4.38, 4 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]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 2806059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).