(2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine

C11H14N2S — CID 15266521

IUPAC(2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine
SMILESCSC1=Nc2ccccc2N[C@@H](C)C1
InChIInChI=1S/C11H14N2S/c1-8-7-11(14-2)13-10-6-4-3-5-9(10)12-8/h3-6,8,12H,7H2,1-2H3/t8-/m0/s1
InChIKeyBRULAIRJASDFHH-QMMMGPOBSA-N
MW206.31 g/mol
LogP3.28
Rot. Bonds

About (2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine

(2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 15266521) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is (2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name(2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID15266521
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name(2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine
SMILESCSC1=Nc2ccccc2N[C@@H](C)C1
InChIInChI=1S/C11H14N2S/c1-8-7-11(14-2)13-10-6-4-3-5-9(10)12-8/h3-6,8,12H,7H2,1-2H3/t8-/m0/s1
InChIKeyBRULAIRJASDFHH-QMMMGPOBSA-N
XLogP3.28
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of (2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine (CID 15266521) is (2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for (2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for (2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine is CSC1=Nc2ccccc2N[C@@H](C)C1.
What is the InChIKey of (2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is BRULAIRJASDFHH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2S/c1-8-7-11(14-2)13-10-6-4-3-5-9(10)12-8/h3-6,8,12H,7H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine?
(2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 206.31 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-methylsulfanyl-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 15266521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).