2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol

C13H21NOS — CID 115250682

IUPAC2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol
SMILESCCC(CO)CN(C)c1ccc(SC)cc1
InChIInChI=1S/C13H21NOS/c1-4-11(10-15)9-14(2)12-5-7-13(16-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyQKZHWBSUIMVQII-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.86
Rot. Bonds6

About 2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol

2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol (PubChem CID 115250682) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol.

Molecular Properties

Compound Name2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol
PubChem CID115250682
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol
SMILESCCC(CO)CN(C)c1ccc(SC)cc1
InChIInChI=1S/C13H21NOS/c1-4-11(10-15)9-14(2)12-5-7-13(16-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyQKZHWBSUIMVQII-UHFFFAOYSA-N
XLogP2.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol?
The IUPAC name of 2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol (CID 115250682) is 2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol.
What is the SMILES notation for 2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol?
The canonical SMILES for 2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol is CCC(CO)CN(C)c1ccc(SC)cc1.
What is the InChIKey of 2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol?
The InChIKey is QKZHWBSUIMVQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-4-11(10-15)9-14(2)12-5-7-13(16-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3.
What are the key properties of 2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol?
2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol has a molecular weight of 239.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol is sourced from PubChem (CID 115250682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).