tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate

C7H15NO3S — CID 155160397

IUPACtert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(O)S
InChIInChI=1S/C7H15NO3S/c1-7(2,3)11-6(10)8-4-5(9)12/h5,9,12H,4H2,1-3H3,(H,8,10)
InChIKeyGGZAJRDETOLCNP-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.76
Rot. Bonds2

About tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate

tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate (PubChem CID 155160397) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
PubChem CID155160397
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Nametert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(O)S
InChIInChI=1S/C7H15NO3S/c1-7(2,3)11-6(10)8-4-5(9)12/h5,9,12H,4H2,1-3H3,(H,8,10)
InChIKeyGGZAJRDETOLCNP-UHFFFAOYSA-N
XLogP0.76
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-chloro-3-hydroxy-2-sulfanylbutyl)carbamate
CID 123740502
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22996657
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
lithium 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoate
CID 156723013
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
2-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanedioic acid
CID 119053739
tert-butyl N-[(2S)-4-amino-2-hydroxy-4-oxobutyl]carbamate
CID 130640432
tert-butyl N-(2-hydroxy-3-oxopropyl)carbamate;methoxymethane
CID 142468263
tert-butyl N-[(2R)-2-ethyl-3-hydroxypentyl]carbamate
CID 91490208
tert-butyl N-[3-(tert-butylamino)-2-hydroxypropyl]carbamate
CID 84705743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate?
The IUPAC name of tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate (CID 155160397) is tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate is CC(C)(C)OC(=O)NCC(O)S.
What is the InChIKey of tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate?
The InChIKey is GGZAJRDETOLCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-7(2,3)11-6(10)8-4-5(9)12/h5,9,12H,4H2,1-3H3,(H,8,10).
What are the key properties of tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate?
tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate has a molecular weight of 193.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate is sourced from PubChem (CID 155160397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).