1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one

C12H18N4OS — CID 163646658

IUPAC1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one
SMILESCSCc1c(C)cccc1N1NN(C)N(C)C1=O
InChIInChI=1S/C12H18N4OS/c1-9-6-5-7-11(10(9)8-18-4)16-12(17)14(2)15(3)13-16/h5-7,13H,8H2,1-4H3
InChIKeyIIUGBDLJYUTRBP-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.00
Rot. Bonds3

About 1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one

1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one (PubChem CID 163646658) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one.

Molecular Properties

Compound Name1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one
PubChem CID163646658
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one
SMILESCSCc1c(C)cccc1N1NN(C)N(C)C1=O
InChIInChI=1S/C12H18N4OS/c1-9-6-5-7-11(10(9)8-18-4)16-12(17)14(2)15(3)13-16/h5-7,13H,8H2,1-4H3
InChIKeyIIUGBDLJYUTRBP-UHFFFAOYSA-N
XLogP2.00
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one?
The IUPAC name of 1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one (CID 163646658) is 1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one.
What is the SMILES notation for 1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one?
The canonical SMILES for 1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one is CSCc1c(C)cccc1N1NN(C)N(C)C1=O.
What is the InChIKey of 1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one?
The InChIKey is IIUGBDLJYUTRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-9-6-5-7-11(10(9)8-18-4)16-12(17)14(2)15(3)13-16/h5-7,13H,8H2,1-4H3.
What are the key properties of 1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one?
1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one has a molecular weight of 266.37 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[3-methyl-2-(methylsulfanylmethyl)phenyl]tetrazolidin-5-one is sourced from PubChem (CID 163646658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).