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

C11H21NO3S — CID 142747746

IUPACS-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
SMILESCC[C@H](CSC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-6-9(7-16-8(2)13)12-10(14)15-11(3,4)5/h9H,6-7H2,1-5H3,(H,12,14)/t9-/m1/s1
InChIKeyGTPLTBQJJXJNSR-SECBINFHSA-N
MW247.36 g/mol
LogP2.57
Rot. Bonds4

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

S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate (PubChem CID 142747746) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate.

Molecular Properties

Compound NameS-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
PubChem CID142747746
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC NameS-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
SMILESCC[C@H](CSC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-6-9(7-16-8(2)13)12-10(14)15-11(3,4)5/h9H,6-7H2,1-5H3,(H,12,14)/t9-/m1/s1
InChIKeyGTPLTBQJJXJNSR-SECBINFHSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 140880775
S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 123663296
ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate
CID 10322075
4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
CID 23615133
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 85393804
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
S-[2-(2-methylbutanoylamino)butyl] ethanethioate
CID 22091047
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
tert-butyl N-(5-oxoheptan-3-yl)carbamate
CID 163397442

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate?
The IUPAC name of S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate (CID 142747746) is S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate.
What is the SMILES notation for S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate?
The canonical SMILES for S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate is CC[C@H](CSC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate?
The InChIKey is GTPLTBQJJXJNSR-SECBINFHSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-6-9(7-16-8(2)13)12-10(14)15-11(3,4)5/h9H,6-7H2,1-5H3,(H,12,14)/t9-/m1/s1.
What are the key properties of S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate?
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate has a molecular weight of 247.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate is sourced from PubChem (CID 142747746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).