tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate

C9H19NO2S — CID 45092056

IUPACtert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
SMILESCC(C)(S)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2S/c1-8(2,3)12-7(11)10-6-9(4,5)13/h13H,6H2,1-5H3,(H,10,11)
InChIKeyLYDNGVOJYHYBRA-UHFFFAOYSA-N
MW205.32 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate

tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate (PubChem CID 45092056) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
PubChem CID45092056
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Nametert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
SMILESCC(C)(S)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2S/c1-8(2,3)12-7(11)10-6-9(4,5)13/h13H,6H2,1-5H3,(H,10,11)
InChIKeyLYDNGVOJYHYBRA-UHFFFAOYSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate
CID 123396526
tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate
CID 140880756
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997
tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 4114359
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172
tert-butyl N-(bromomethyl)carbamate
CID 20614913
2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142350592
tert-butyl N-(2,3-diamino-2-methylpropyl)carbamate
CID 170622454
tert-butyl N-(2,2-difluoro-3-oxobutyl)carbamate
CID 129292881
tert-butyl N-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]carbamate
CID 154779852
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate?
The IUPAC name of tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate (CID 45092056) is tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate is CC(C)(S)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate?
The InChIKey is LYDNGVOJYHYBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-8(2,3)12-7(11)10-6-9(4,5)13/h13H,6H2,1-5H3,(H,10,11).
What are the key properties of tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate?
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate has a molecular weight of 205.32 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate is sourced from PubChem (CID 45092056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).