S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate

C11H21NO4S — CID 85393804

IUPACS-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
SMILESCC(=O)SCC(O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4S/c1-7(9(14)6-17-8(2)13)12-10(15)16-11(3,4)5/h7,9,14H,6H2,1-5H3,(H,12,15)
InChIKeyZNHKONBADJDNEK-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.54
Rot. Bonds4

About S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate

S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate (PubChem CID 85393804) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate.

Molecular Properties

Compound NameS-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
PubChem CID85393804
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC NameS-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
SMILESCC(=O)SCC(O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4S/c1-7(9(14)6-17-8(2)13)12-10(15)16-11(3,4)5/h7,9,14H,6H2,1-5H3,(H,12,15)
InChIKeyZNHKONBADJDNEK-UHFFFAOYSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen
CID 144591557
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 142747746
tert-butyl N-[(2S)-3-hydroxyhexan-2-yl]carbamate
CID 87514848
tert-butyl N-[(2S,3R)-3-hydroxyhexan-2-yl]carbamate
CID 88613419
S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 140880775
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate
CID 134567525
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate
CID 130294561
ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate
CID 10322075
lithium 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 162520562

Frequently Asked Questions

What is the IUPAC name of S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate?
The IUPAC name of S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate (CID 85393804) is S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate.
What is the SMILES notation for S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate?
The canonical SMILES for S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate is CC(=O)SCC(O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate?
The InChIKey is ZNHKONBADJDNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-7(9(14)6-17-8(2)13)12-10(15)16-11(3,4)5/h7,9,14H,6H2,1-5H3,(H,12,15).
What are the key properties of S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate?
S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate has a molecular weight of 263.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate is sourced from PubChem (CID 85393804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).