4-(dimethylamino)-5-(thian-4-yl)pentan-2-one

C12H23NOS — CID 58143320

IUPAC4-(dimethylamino)-5-(thian-4-yl)pentan-2-one
SMILESCC(=O)CC(CC1CCSCC1)N(C)C
InChIInChI=1S/C12H23NOS/c1-10(14)8-12(13(2)3)9-11-4-6-15-7-5-11/h11-12H,4-9H2,1-3H3
InChIKeyDJUDLKNJQSNTEX-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.43
Rot. Bonds5

About 4-(dimethylamino)-5-(thian-4-yl)pentan-2-one

4-(dimethylamino)-5-(thian-4-yl)pentan-2-one (PubChem CID 58143320) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 4-(dimethylamino)-5-(thian-4-yl)pentan-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-5-(thian-4-yl)pentan-2-one
PubChem CID58143320
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name4-(dimethylamino)-5-(thian-4-yl)pentan-2-one
SMILESCC(=O)CC(CC1CCSCC1)N(C)C
InChIInChI=1S/C12H23NOS/c1-10(14)8-12(13(2)3)9-11-4-6-15-7-5-11/h11-12H,4-9H2,1-3H3
InChIKeyDJUDLKNJQSNTEX-UHFFFAOYSA-N
XLogP2.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(dimethylamino)-5-(thian-4-yl)pentan-2-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 4-(dimethylamino)-5-(thian-4-yl)pentan-2-one?
The IUPAC name of 4-(dimethylamino)-5-(thian-4-yl)pentan-2-one (CID 58143320) is 4-(dimethylamino)-5-(thian-4-yl)pentan-2-one.
What is the SMILES notation for 4-(dimethylamino)-5-(thian-4-yl)pentan-2-one?
The canonical SMILES for 4-(dimethylamino)-5-(thian-4-yl)pentan-2-one is CC(=O)CC(CC1CCSCC1)N(C)C.
What is the InChIKey of 4-(dimethylamino)-5-(thian-4-yl)pentan-2-one?
The InChIKey is DJUDLKNJQSNTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-10(14)8-12(13(2)3)9-11-4-6-15-7-5-11/h11-12H,4-9H2,1-3H3.
What are the key properties of 4-(dimethylamino)-5-(thian-4-yl)pentan-2-one?
4-(dimethylamino)-5-(thian-4-yl)pentan-2-one has a molecular weight of 229.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-5-(thian-4-yl)pentan-2-one is sourced from PubChem (CID 58143320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).