2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol

C13H21NOS — CID 114492485

IUPAC2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol
SMILESCSc1cccc(NCC(C)(O)C(C)C)c1
InChIInChI=1S/C13H21NOS/c1-10(2)13(3,15)9-14-11-6-5-7-12(8-11)16-4/h5-8,10,14-15H,9H2,1-4H3
InChIKeyIGLFBJWAVSXAAI-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.23
Rot. Bonds5

About 2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol

2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol (PubChem CID 114492485) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol.

Molecular Properties

Compound Name2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol
PubChem CID114492485
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol
SMILESCSc1cccc(NCC(C)(O)C(C)C)c1
InChIInChI=1S/C13H21NOS/c1-10(2)13(3,15)9-14-11-6-5-7-12(8-11)16-4/h5-8,10,14-15H,9H2,1-4H3
InChIKeyIGLFBJWAVSXAAI-UHFFFAOYSA-N
XLogP3.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-hydroxy-2,3-dimethylbutyl)amino]benzamide
CID 114003701
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
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3-(3-methylsulfanylanilino)propane-1,2-diol
CID 76891537
N-(2-ethylbutyl)-3-methylsulfanylaniline
CID 29289769
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide
CID 103369484
N-(3-methylpentan-3-yl)-3-methylsulfanylaniline
CID 146436544
N-butan-2-yl-3-methylsulfanylaniline
CID 43191081
N-methyl-2-(3-methylsulfanylanilino)acetamide
CID 28568297
N-(2-methylidenebutyl)-3-methylsulfanylaniline
CID 66047338
1-amino-2-ethyl-3-(3-methylsulfanylphenyl)guanidine
CID 116511461
1-methoxy-3-(3-methylsulfanylanilino)propan-2-ol
CID 63928358
1-[(3-methylsulfanylanilino)methyl]cyclopentan-1-ol
CID 65210779

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol?
The IUPAC name of 2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol (CID 114492485) is 2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol.
What is the SMILES notation for 2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol?
The canonical SMILES for 2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol is CSc1cccc(NCC(C)(O)C(C)C)c1.
What is the InChIKey of 2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol?
The InChIKey is IGLFBJWAVSXAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10(2)13(3,15)9-14-11-6-5-7-12(8-11)16-4/h5-8,10,14-15H,9H2,1-4H3.
What are the key properties of 2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol?
2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol has a molecular weight of 239.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol is sourced from PubChem (CID 114492485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).