2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one

C11H23NOS — CID 134511435

IUPAC2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one
SMILESCC(C)NC(C(=O)C(C)C)C(C)CS
InChIInChI=1S/C11H23NOS/c1-7(2)11(13)10(9(5)6-14)12-8(3)4/h7-10,12,14H,6H2,1-5H3
InChIKeyJVGDVTUDJOLZFQ-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.14
Rot. Bonds6

About 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one

2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one (PubChem CID 134511435) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one
PubChem CID134511435
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one
SMILESCC(C)NC(C(=O)C(C)C)C(C)CS
InChIInChI=1S/C11H23NOS/c1-7(2)11(13)10(9(5)6-14)12-8(3)4/h7-10,12,14H,6H2,1-5H3
InChIKeyJVGDVTUDJOLZFQ-UHFFFAOYSA-N
XLogP2.14
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one 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 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one?
The IUPAC name of 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one (CID 134511435) is 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one?
The canonical SMILES for 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one is CC(C)NC(C(=O)C(C)C)C(C)CS.
What is the InChIKey of 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one?
The InChIKey is JVGDVTUDJOLZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-7(2)11(13)10(9(5)6-14)12-8(3)4/h7-10,12,14H,6H2,1-5H3.
What are the key properties of 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one?
2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one has a molecular weight of 217.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one is sourced from PubChem (CID 134511435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).