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

C9H19NO2S — CID 90130964

IUPACtert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
SMILESCC[C@@H](CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2S/c1-5-7(6-13)10-8(11)12-9(2,3)4/h7,13H,5-6H2,1-4H3,(H,10,11)/t7-/m0/s1
InChIKeyZDVCRTVXFGTEEW-ZETCQYMHSA-N
MW205.32 g/mol
LogP2.22
Rot. Bonds3

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

tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate (PubChem CID 90130964) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
PubChem CID90130964
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Nametert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
SMILESCC[C@@H](CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2S/c1-5-7(6-13)10-8(11)12-9(2,3)4/h7,13H,5-6H2,1-4H3,(H,10,11)/t7-/m0/s1
InChIKeyZDVCRTVXFGTEEW-ZETCQYMHSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
CID 88622275
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate
CID 88898467
tert-butyl N-(1-amino-1-sulfanylidenepentan-3-yl)carbamate
CID 62651256
tert-butyl N-(5-oxoheptan-3-yl)carbamate
CID 163397442
tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate
CID 130826642
(1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate
CID 162390279
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 142747746
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-sulfanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate (CID 90130964) is tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate is CC[C@@H](CS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate?
The InChIKey is ZDVCRTVXFGTEEW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-5-7(6-13)10-8(11)12-9(2,3)4/h7,13H,5-6H2,1-4H3,(H,10,11)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate has a molecular weight of 205.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 90130964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).