1-methyl-4-(thian-4-yloxy)phthalazine

C14H16N2OS — CID 126954555

IUPAC1-methyl-4-(thian-4-yloxy)phthalazine
SMILESCc1nnc(OC2CCSCC2)c2ccccc12
InChIInChI=1S/C14H16N2OS/c1-10-12-4-2-3-5-13(12)14(16-15-10)17-11-6-8-18-9-7-11/h2-5,11H,6-9H2,1H3
InChIKeyNIGXVWFRTTXBAH-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.21
Rot. Bonds2

About 1-methyl-4-(thian-4-yloxy)phthalazine

1-methyl-4-(thian-4-yloxy)phthalazine (PubChem CID 126954555) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-methyl-4-(thian-4-yloxy)phthalazine.

Molecular Properties

Compound Name1-methyl-4-(thian-4-yloxy)phthalazine
PubChem CID126954555
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name1-methyl-4-(thian-4-yloxy)phthalazine
SMILESCc1nnc(OC2CCSCC2)c2ccccc12
InChIInChI=1S/C14H16N2OS/c1-10-12-4-2-3-5-13(12)14(16-15-10)17-11-6-8-18-9-7-11/h2-5,11H,6-9H2,1H3
InChIKeyNIGXVWFRTTXBAH-UHFFFAOYSA-N
XLogP3.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(thian-4-yloxy)phthalazine?
The IUPAC name of 1-methyl-4-(thian-4-yloxy)phthalazine (CID 126954555) is 1-methyl-4-(thian-4-yloxy)phthalazine.
What is the SMILES notation for 1-methyl-4-(thian-4-yloxy)phthalazine?
The canonical SMILES for 1-methyl-4-(thian-4-yloxy)phthalazine is Cc1nnc(OC2CCSCC2)c2ccccc12.
What is the InChIKey of 1-methyl-4-(thian-4-yloxy)phthalazine?
The InChIKey is NIGXVWFRTTXBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-10-12-4-2-3-5-13(12)14(16-15-10)17-11-6-8-18-9-7-11/h2-5,11H,6-9H2,1H3.
What are the key properties of 1-methyl-4-(thian-4-yloxy)phthalazine?
1-methyl-4-(thian-4-yloxy)phthalazine has a molecular weight of 260.36 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(thian-4-yloxy)phthalazine is sourced from PubChem (CID 126954555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).