1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one

C13H27NOS — CID 159861268

IUPAC1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)SCC(C(=O)C(C)(C)C)N([14CH3])[14CH3]
InChIInChI=1S/C13H27NOS/c1-12(2,3)11(15)10(14(7)8)9-16-13(4,5)6/h10H,9H2,1-8H3/i7+2,8+2
InChIKeyNREFKGJENSMGLQ-SHGRYJKJSA-N
MW249.42 g/mol
LogP3.06
Rot. Bonds4

About 1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one

1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one (PubChem CID 159861268) has the molecular formula C13H27NOS and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one
PubChem CID159861268
Molecular FormulaC13H27NOS
Molecular Weight249.42 g/mol
Exact Mass249.19
IUPAC Name1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)SCC(C(=O)C(C)(C)C)N([14CH3])[14CH3]
InChIInChI=1S/C13H27NOS/c1-12(2,3)11(15)10(14(7)8)9-16-13(4,5)6/h10H,9H2,1-8H3/i7+2,8+2
InChIKeyNREFKGJENSMGLQ-SHGRYJKJSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[tert-butyl(methyl)amino]-4,4-dimethyl-1-sulfanylpentan-3-one
CID 176616481
(4R)-4-(diethylamino)-2,2-dimethylhexan-3-one
CID 59668998
1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one
CID 177289153
diethyl 2-(tert-butylsulfanylmethyl)propanedioate
CID 57141018
methyl 2-amino-3-tert-butylsulfanylpropanoate
CID 23079585
1-tert-butylsulfanyl-3-methylbutan-2-ol
CID 65133365
(3S)-3-[tert-butyl(methyl)amino]-5,5-dimethyl-4-oxohexanamide
CID 176616493
2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid
CID 146645107
ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate
CID 87560650
4-ethyl-2,2-dimethylhexan-3-one
CID 15584308
2-tert-butylsulfanyl-N-methyl-N-propan-2-ylacetamide
CID 78814922
3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one
CID 71046943

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one (CID 159861268) is 1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one is CC(C)(C)SCC(C(=O)C(C)(C)C)N([14CH3])[14CH3].
What is the InChIKey of 1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one?
The InChIKey is NREFKGJENSMGLQ-SHGRYJKJSA-N. The full InChI is InChI=1S/C13H27NOS/c1-12(2,3)11(15)10(14(7)8)9-16-13(4,5)6/h10H,9H2,1-8H3/i7+2,8+2.
What are the key properties of 1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one?
1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one has a molecular weight of 249.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-2-[di((114C)methyl)amino]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 159861268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).