(2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one

C12H25NOS — CID 176616481

IUPAC(2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one
SMILESCN([C@@H](CS)C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H25NOS/c1-11(2,3)10(14)9(8-15)13(7)12(4,5)6/h9,15H,8H2,1-7H3/t9-/m0/s1
InChIKeyNAJKMOZNZBAGPI-VIFPVBQESA-N
MW231.40 g/mol
LogP2.63
Rot. Bonds3

About (2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one

(2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one (PubChem CID 176616481) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is (2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one.

Molecular Properties

Compound Name(2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one
PubChem CID176616481
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name(2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one
SMILESCN([C@@H](CS)C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H25NOS/c1-11(2,3)10(14)9(8-15)13(7)12(4,5)6/h9,15H,8H2,1-7H3/t9-/m0/s1
InChIKeyNAJKMOZNZBAGPI-VIFPVBQESA-N
XLogP2.63
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[tert-butyl(methyl)amino]-5,5-dimethyl-4-oxohexanamide
CID 176616493
(4S)-4-[tert-butyl(methyl)amino]-6,6-dimethyl-5-oxoheptanamide
CID 170423984
(2R)-2-[tert-butyl(methyl)amino]-1-cyclohexyl-4,4-dimethylpentan-3-one
CID 138500128
1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one
CID 159861268
N-tert-butyl-N,5,5-trimethyl-4-methylidenehexan-3-amine
CID 170179650
(4R)-4-(diethylamino)-2,2-dimethylhexan-3-one
CID 59668998
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one
CID 130318731
(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride
CID 88518958
(2S)-2-hydroxy-N-methyl-N-[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]propanamide
CID 58901328
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675800
4-methyl-2-[methyl(propan-2-yl)amino]-1-sulfanylpentan-3-one
CID 159039926

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one?
The IUPAC name of (2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one (CID 176616481) is (2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one.
What is the SMILES notation for (2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one?
The canonical SMILES for (2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one is CN([C@@H](CS)C(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one?
The InChIKey is NAJKMOZNZBAGPI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H25NOS/c1-11(2,3)10(14)9(8-15)13(7)12(4,5)6/h9,15H,8H2,1-7H3/t9-/m0/s1.
What are the key properties of (2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one?
(2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one has a molecular weight of 231.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one is sourced from PubChem (CID 176616481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).