1-chloro-4-(2-methylpropylsulfanyl)phthalazine

C12H13ClN2S — CID 62140436

IUPAC1-chloro-4-(2-methylpropylsulfanyl)phthalazine
SMILESCC(C)CSc1nnc(Cl)c2ccccc12
InChIInChI=1S/C12H13ClN2S/c1-8(2)7-16-12-10-6-4-3-5-9(10)11(13)14-15-12/h3-6,8H,7H2,1-2H3
InChIKeyODNBKFKNLPZHMG-UHFFFAOYSA-N
MW252.77 g/mol
LogP4.03
Rot. Bonds3

About 1-chloro-4-(2-methylpropylsulfanyl)phthalazine

1-chloro-4-(2-methylpropylsulfanyl)phthalazine (PubChem CID 62140436) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 1-chloro-4-(2-methylpropylsulfanyl)phthalazine.

Molecular Properties

Compound Name1-chloro-4-(2-methylpropylsulfanyl)phthalazine
PubChem CID62140436
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name1-chloro-4-(2-methylpropylsulfanyl)phthalazine
SMILESCC(C)CSc1nnc(Cl)c2ccccc12
InChIInChI=1S/C12H13ClN2S/c1-8(2)7-16-12-10-6-4-3-5-9(10)11(13)14-15-12/h3-6,8H,7H2,1-2H3
InChIKeyODNBKFKNLPZHMG-UHFFFAOYSA-N
XLogP4.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-methylpropylsulfanyl)phthalazine?
The IUPAC name of 1-chloro-4-(2-methylpropylsulfanyl)phthalazine (CID 62140436) is 1-chloro-4-(2-methylpropylsulfanyl)phthalazine.
What is the SMILES notation for 1-chloro-4-(2-methylpropylsulfanyl)phthalazine?
The canonical SMILES for 1-chloro-4-(2-methylpropylsulfanyl)phthalazine is CC(C)CSc1nnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-4-(2-methylpropylsulfanyl)phthalazine?
The InChIKey is ODNBKFKNLPZHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-8(2)7-16-12-10-6-4-3-5-9(10)11(13)14-15-12/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-chloro-4-(2-methylpropylsulfanyl)phthalazine?
1-chloro-4-(2-methylpropylsulfanyl)phthalazine has a molecular weight of 252.77 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-methylpropylsulfanyl)phthalazine is sourced from PubChem (CID 62140436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).