tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate

C9H19NO3S — CID 160711202

IUPACtert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
SMILESC[C@@H](COCS)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO3S/c1-7(5-12-6-14)10-8(11)13-9(2,3)4/h7,14H,5-6H2,1-4H3,(H,10,11)/t7-/m0/s1
InChIKeyVBSNDXCEECVYBH-ZETCQYMHSA-N
MW221.32 g/mol
LogP1.80
Rot. Bonds4

About tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate (PubChem CID 160711202) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
PubChem CID160711202
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Nametert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
SMILESC[C@@H](COCS)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO3S/c1-7(5-12-6-14)10-8(11)13-9(2,3)4/h7,14H,5-6H2,1-4H3,(H,10,11)/t7-/m0/s1
InChIKeyVBSNDXCEECVYBH-ZETCQYMHSA-N
XLogP1.80
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
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-[(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
2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-tert-butylcarbamate
CID 175605788
tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane
CID 161043210
tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate
CID 58618386
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]carbamate
CID 66706655
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 87477260

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate (CID 160711202) is tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate is C[C@@H](COCS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate?
The InChIKey is VBSNDXCEECVYBH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-7(5-12-6-14)10-8(11)13-9(2,3)4/h7,14H,5-6H2,1-4H3,(H,10,11)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate has a molecular weight of 221.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate is sourced from PubChem (CID 160711202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).