tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane

C18H42N2O6S2 — CID 161043210

IUPACtert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane
SMILESCCOC[C@H](C)NC(=O)OC(C)(C)C.C[C@@H](CO)NC(=O)OC(C)(C)C.S.S
InChIInChI=1S/C10H21NO3.C8H17NO3.2H2S/c1-6-13-7-8(2)11-9(12)14-10(3,4)5;1-6(5-10)9-7(11)12-8(2,3)4;;/h8H,6-7H2,1-5H3,(H,11,12);6,10H,5H2,1-4H3,(H,9,11);2*1H2/t8-;6-;;/m00../s1
InChIKeyUBDMLRQJZFEBRZ-MGJKBIIBSA-N
MW446.68 g/mol
LogP3.05
Rot. Bonds6

About tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane

tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane (PubChem CID 161043210) has the molecular formula C18H42N2O6S2 and a molecular weight of 446.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane
PubChem CID161043210
Molecular FormulaC18H42N2O6S2
Molecular Weight446.68 g/mol
Exact Mass446.25
IUPAC Nametert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane
SMILESCCOC[C@H](C)NC(=O)OC(C)(C)C.C[C@@H](CO)NC(=O)OC(C)(C)C.S.S
InChIInChI=1S/C10H21NO3.C8H17NO3.2H2S/c1-6-13-7-8(2)11-9(12)14-10(3,4)5;1-6(5-10)9-7(11)12-8(2,3)4;;/h8H,6-7H2,1-5H3,(H,11,12);6,10H,5H2,1-4H3,(H,9,11);2*1H2/t8-;6-;;/m00../s1
InChIKeyUBDMLRQJZFEBRZ-MGJKBIIBSA-N
XLogP3.05
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.68
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
CID 160711202
tert-butyl N-[(2S)-1-(2-aminoethoxy)propan-2-yl]carbamate
CID 155098755
tert-butyl N-[(2S)-1-(methoxymethoxy)propan-2-yl]carbamate
CID 177407603
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778
tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate
CID 86678283
tert-butyl N-[2-(1-ethoxypropan-2-ylamino)cyclopropyl]carbamate
CID 107238308
2-hydroxyethyl N-(1-ethoxypropan-2-yl)carbamate
CID 79348986
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl N-[(2R,4S)-4-fluoro-5-hydroxypentan-2-yl]carbamate
CID 172915809
2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-tert-butylcarbamate
CID 175605788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane?
The IUPAC name of tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane (CID 161043210) is tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane.
What is the SMILES notation for tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane?
The canonical SMILES for tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane is CCOC[C@H](C)NC(=O)OC(C)(C)C.C[C@@H](CO)NC(=O)OC(C)(C)C.S.S.
What is the InChIKey of tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane?
The InChIKey is UBDMLRQJZFEBRZ-MGJKBIIBSA-N. The full InChI is InChI=1S/C10H21NO3.C8H17NO3.2H2S/c1-6-13-7-8(2)11-9(12)14-10(3,4)5;1-6(5-10)9-7(11)12-8(2,3)4;;/h8H,6-7H2,1-5H3,(H,11,12);6,10H,5H2,1-4H3,(H,9,11);2*1H2/t8-;6-;;/m00../s1.
What are the key properties of tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane?
tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane has a molecular weight of 446.68 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane is sourced from PubChem (CID 161043210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).