(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one

C11H23NOS — CID 130318731

IUPAC(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one
SMILESCC(C)(C)N[C@H](CS)C(=O)C(C)(C)C
InChIInChI=1S/C11H23NOS/c1-10(2,3)9(13)8(7-14)12-11(4,5)6/h8,12,14H,7H2,1-6H3/t8-/m1/s1
InChIKeyOUJLITQJXCAAKL-MRVPVSSYSA-N
MW217.38 g/mol
LogP2.29
Rot. Bonds3

About (2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one

(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one (PubChem CID 130318731) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is (2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one.

Molecular Properties

Compound Name(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one
PubChem CID130318731
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one
SMILESCC(C)(C)N[C@H](CS)C(=O)C(C)(C)C
InChIInChI=1S/C11H23NOS/c1-10(2,3)9(13)8(7-14)12-11(4,5)6/h8,12,14H,7H2,1-6H3/t8-/m1/s1
InChIKeyOUJLITQJXCAAKL-MRVPVSSYSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
CID 177273327
1-amino-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 58520717
(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane
CID 157099721
(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
CID 138500390
2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate
CID 134274101
(E)-4-amino-N-[2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]but-2-enamide
CID 88612328
4-(tert-butylamino)-6-cyclopentyl-2,2-dimethylhexan-3-one;methane
CID 161063092
2-(tert-butylamino)-4,4-dimethyl-1-(4-methylpiperazin-1-yl)pentan-3-one
CID 20750348
[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium
CID 169301958
1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane
CID 159782488
1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane
CID 162087736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one?
The IUPAC name of (2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one (CID 130318731) is (2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one.
What is the SMILES notation for (2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one?
The canonical SMILES for (2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one is CC(C)(C)N[C@H](CS)C(=O)C(C)(C)C.
What is the InChIKey of (2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one?
The InChIKey is OUJLITQJXCAAKL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-10(2,3)9(13)8(7-14)12-11(4,5)6/h8,12,14H,7H2,1-6H3/t8-/m1/s1.
What are the key properties of (2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one?
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one has a molecular weight of 217.38 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one is sourced from PubChem (CID 130318731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).