S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate

C11H21NO3S — CID 91382308

IUPACS-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate
SMILESCC(=O)SC(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-8(16-9(2)13)7-12(6)10(14)15-11(3,4)5/h8H,7H2,1-6H3
InChIKeyGQNMWFWZPRGMHH-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.52
Rot. Bonds3

About S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate

S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate (PubChem CID 91382308) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate
PubChem CID91382308
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC NameS-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate
SMILESCC(=O)SC(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-8(16-9(2)13)7-12(6)10(14)15-11(3,4)5/h8H,7H2,1-6H3
InChIKeyGQNMWFWZPRGMHH-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
tert-butyl N-methyl-N-(3-methylbutyl)carbamate;propane
CID 163221568
tert-butyl N-[(2R,3S)-2-amino-3-hydroxy-4-methylpentyl]-N-methylcarbamate
CID 87303261
ethyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 10682716
2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 105495939
methyl 2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 86646376
tert-butyl N-(2-amino-3,3-difluoropropyl)-N-methylcarbamate
CID 105481712
tert-butyl N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methylcarbamate
CID 75834024
tert-butyl N-[2-(fluoromethyl)-3-oxopropyl]-N-methylcarbamate
CID 105473883

Frequently Asked Questions

What is the IUPAC name of S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate?
The IUPAC name of S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate (CID 91382308) is S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate.
What is the SMILES notation for S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate?
The canonical SMILES for S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate is CC(=O)SC(C)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate?
The InChIKey is GQNMWFWZPRGMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(16-9(2)13)7-12(6)10(14)15-11(3,4)5/h8H,7H2,1-6H3.
What are the key properties of S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate?
S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate has a molecular weight of 247.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate is sourced from PubChem (CID 91382308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).