(2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol

C15H33NO3S — CID 157332725

IUPAC(2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol
SMILESC=S(C)(=O)N(C[C@@H](CO)O[C@H](C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H33NO3S/c1-12(14(2,3)4)19-13(11-17)10-16(15(5,6)7)20(8,9)18/h12-13,17H,8,10-11H2,1-7,9H3/t12-,13+,20?/m1/s1
InChIKeyXGSVJVLJDQIRIQ-OBIPXCIUSA-N
MW307.50 g/mol
LogP2.16
Rot. Bonds6

About (2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol

(2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol (PubChem CID 157332725) has the molecular formula C15H33NO3S and a molecular weight of 307.50 g/mol. Its IUPAC name is (2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol.

Molecular Properties

Compound Name(2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol
PubChem CID157332725
Molecular FormulaC15H33NO3S
Molecular Weight307.50 g/mol
Exact Mass307.22
IUPAC Name(2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol
SMILESC=S(C)(=O)N(C[C@@H](CO)O[C@H](C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H33NO3S/c1-12(14(2,3)4)19-13(11-17)10-16(15(5,6)7)20(8,9)18/h12-13,17H,8,10-11H2,1-7,9H3/t12-,13+,20?/m1/s1
InChIKeyXGSVJVLJDQIRIQ-OBIPXCIUSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine
CID 157332731
N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine
CID 157196691
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide
CID 88980591
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate
CID 88980989
3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one
CID 157332734
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-aminoacetate
CID 88980895
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate
CID 88980625
N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-3-(2-methoxyethoxy)propyl]methanesulfonamide
CID 88980982
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(methylamino)acetate
CID 88980896
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride
CID 158595512
N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-3-(2H-tetrazol-5-yl)propyl]methanesulfonamide
CID 70938629
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-(oxan-4-yloxy)propyl]methanesulfonamide
CID 70799455

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol?
The IUPAC name of (2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol (CID 157332725) is (2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol.
What is the SMILES notation for (2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol?
The canonical SMILES for (2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol is C=S(C)(=O)N(C[C@@H](CO)O[C@H](C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol?
The InChIKey is XGSVJVLJDQIRIQ-OBIPXCIUSA-N. The full InChI is InChI=1S/C15H33NO3S/c1-12(14(2,3)4)19-13(11-17)10-16(15(5,6)7)20(8,9)18/h12-13,17H,8,10-11H2,1-7,9H3/t12-,13+,20?/m1/s1.
What are the key properties of (2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol?
(2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol has a molecular weight of 307.50 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol is sourced from PubChem (CID 157332725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).