tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate

C9H19NO4S — CID 88898467

IUPACtert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CS)COCO
InChIInChI=1S/C9H19NO4S/c1-9(2,3)14-8(12)10-7(5-15)4-13-6-11/h7,11,15H,4-6H2,1-3H3,(H,10,12)
InChIKeyHARUXRBWJSJEPJ-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.78
Rot. Bonds5

About tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate (PubChem CID 88898467) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate
PubChem CID88898467
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Nametert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CS)COCO
InChIInChI=1S/C9H19NO4S/c1-9(2,3)14-8(12)10-7(5-15)4-13-6-11/h7,11,15H,4-6H2,1-3H3,(H,10,12)
InChIKeyHARUXRBWJSJEPJ-UHFFFAOYSA-N
XLogP0.78
TPSA67.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
CID 88622275
(1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate
CID 162390279
tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate
CID 130826642
tert-butyl N-[1-hydroxy-3-(methoxymethoxy)propan-2-yl]carbamate
CID 19691499
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
CID 160711202
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
tert-butyl N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 87477260
tert-butyl N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]carbamate
CID 53259998
tert-butyl N-[(2S)-1-dodecoxy-3-hydroxypropan-2-yl]carbamate
CID 101232205
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate (CID 88898467) is tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CS)COCO.
What is the InChIKey of tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is HARUXRBWJSJEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-9(2,3)14-8(12)10-7(5-15)4-13-6-11/h7,11,15H,4-6H2,1-3H3,(H,10,12).
What are the key properties of tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 237.32 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 88898467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).