tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate

C13H27NO3S — CID 123396526

IUPACtert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate
SMILESCC(C)(S)COC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO3S/c1-11(2,3)17-10(15)14-8-12(4,5)16-9-13(6,7)18/h18H,8-9H2,1-7H3,(H,14,15)
InChIKeyOBWKXPQVPOVSRF-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate

tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate (PubChem CID 123396526) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate
PubChem CID123396526
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Nametert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate
SMILESCC(C)(S)COC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO3S/c1-11(2,3)17-10(15)14-8-12(4,5)16-9-13(6,7)18/h18H,8-9H2,1-7H3,(H,14,15)
InChIKeyOBWKXPQVPOVSRF-UHFFFAOYSA-N
XLogP3.01
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
2,2-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybutanoic acid
CID 89285371
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-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
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-(3-amino-2,2-dimethylpropyl)carbamate
CID 4114359
2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl methylsulfonyloxymethanesulfonate
CID 175192046
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172
2,2-bis(cyclopropylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106490227
tert-butyl N-(bromomethyl)carbamate
CID 20614913
2-cyclopropyl-2-(cyclopropylmethoxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106931599

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate (CID 123396526) is tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate is CC(C)(S)COC(C)(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate?
The InChIKey is OBWKXPQVPOVSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-11(2,3)17-10(15)14-8-12(4,5)16-9-13(6,7)18/h18H,8-9H2,1-7H3,(H,14,15).
What are the key properties of tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate?
tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate has a molecular weight of 277.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl]carbamate is sourced from PubChem (CID 123396526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).