2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol

C13H27NOS — CID 79957062

IUPAC2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol
SMILESCC(C)CC(C)(O)CNC1CCCSC1C
InChIInChI=1S/C13H27NOS/c1-10(2)8-13(4,15)9-14-12-6-5-7-16-11(12)3/h10-12,14-15H,5-9H2,1-4H3
InChIKeyNZWLILUXVKLPPC-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.66
Rot. Bonds5

About 2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol

2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol (PubChem CID 79957062) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol.

Molecular Properties

Compound Name2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol
PubChem CID79957062
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol
SMILESCC(C)CC(C)(O)CNC1CCCSC1C
InChIInChI=1S/C13H27NOS/c1-10(2)8-13(4,15)9-14-12-6-5-7-16-11(12)3/h10-12,14-15H,5-9H2,1-4H3
InChIKeyNZWLILUXVKLPPC-UHFFFAOYSA-N
XLogP2.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol?
The IUPAC name of 2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol (CID 79957062) is 2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol.
What is the SMILES notation for 2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol?
The canonical SMILES for 2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol is CC(C)CC(C)(O)CNC1CCCSC1C.
What is the InChIKey of 2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol?
The InChIKey is NZWLILUXVKLPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-10(2)8-13(4,15)9-14-12-6-5-7-16-11(12)3/h10-12,14-15H,5-9H2,1-4H3.
What are the key properties of 2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol?
2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol has a molecular weight of 245.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[(2-methylthian-3-yl)amino]pentan-2-ol is sourced from PubChem (CID 79957062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).