tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate

C9H18INO2S — CID 130294561

IUPACtert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate
SMILESC[C@H](CSCI)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H18INO2S/c1-7(5-14-6-10)11-8(12)13-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)/t7-/m1/s1
InChIKeyNUMSBSZPPJJZHW-SSDOTTSWSA-N
MW331.22 g/mol
LogP3.03
Rot. Bonds4

About tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate

tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate (PubChem CID 130294561) has the molecular formula C9H18INO2S and a molecular weight of 331.22 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate
PubChem CID130294561
Molecular FormulaC9H18INO2S
Molecular Weight331.22 g/mol
Exact Mass331.01
IUPAC Nametert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate
SMILESC[C@H](CSCI)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H18INO2S/c1-7(5-14-6-10)11-8(12)13-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)/t7-/m1/s1
InChIKeyNUMSBSZPPJJZHW-SSDOTTSWSA-N
XLogP3.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid
CID 155368854
methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate
CID 155368881
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400
S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 85393804
tert-butyl N-[(2S)-1-iodo-3-methylbutan-2-yl]carbamate
CID 11141505
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
tert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate
CID 91870544
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate (CID 130294561) is tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate is C[C@H](CSCI)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate?
The InChIKey is NUMSBSZPPJJZHW-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H18INO2S/c1-7(5-14-6-10)11-8(12)13-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)/t7-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate has a molecular weight of 331.22 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate is sourced from PubChem (CID 130294561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).