(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one

C12H25NOS — CID 177273327

IUPAC(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
SMILESCC(C)(C)N[C@@H](CCS)C(=O)C(C)(C)C
InChIInChI=1S/C12H25NOS/c1-11(2,3)10(14)9(7-8-15)13-12(4,5)6/h9,13,15H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyDKDGXRKKXMJNOS-VIFPVBQESA-N
MW231.40 g/mol
LogP2.68
Rot. Bonds4

About (4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one

(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one (PubChem CID 177273327) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is (4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one.

Molecular Properties

Compound Name(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
PubChem CID177273327
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
SMILESCC(C)(C)N[C@@H](CCS)C(=O)C(C)(C)C
InChIInChI=1S/C12H25NOS/c1-11(2,3)10(14)9(7-8-15)13-12(4,5)6/h9,13,15H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyDKDGXRKKXMJNOS-VIFPVBQESA-N
XLogP2.68
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-(tert-butylamino)-2,2-dimethyl-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 (4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one?
The IUPAC name of (4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one (CID 177273327) is (4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one.
What is the SMILES notation for (4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one?
The canonical SMILES for (4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one is CC(C)(C)N[C@@H](CCS)C(=O)C(C)(C)C.
What is the InChIKey of (4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one?
The InChIKey is DKDGXRKKXMJNOS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H25NOS/c1-11(2,3)10(14)9(7-8-15)13-12(4,5)6/h9,13,15H,7-8H2,1-6H3/t9-/m0/s1.
What are the key properties of (4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one?
(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one has a molecular weight of 231.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one is sourced from PubChem (CID 177273327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).