tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate

C12H26N2O3S — CID 103391026

IUPACtert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NCCCS(C)=O
InChIInChI=1S/C12H26N2O3S/c1-10(13-7-6-8-18(5)16)9-14-11(15)17-12(2,3)4/h10,13H,6-9H2,1-5H3,(H,14,15)
InChIKeyMHQOFPLSCQYENR-UHFFFAOYSA-N
MW278.42 g/mol
LogP1.26
Rot. Bonds7

About tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate

tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate (PubChem CID 103391026) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate
PubChem CID103391026
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Nametert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NCCCS(C)=O
InChIInChI=1S/C12H26N2O3S/c1-10(13-7-6-8-18(5)16)9-14-11(15)17-12(2,3)4/h10,13H,6-9H2,1-5H3,(H,14,15)
InChIKeyMHQOFPLSCQYENR-UHFFFAOYSA-N
XLogP1.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2-methylsulfinylethylamino)propyl]carbamate
CID 103390998
tert-butyl N-(4-methylsulfinylbutyl)carbamate
CID 176958656
tert-butyl N-[(2S)-2-(ethylamino)propyl]carbamate
CID 59438683
tert-butyl N-[2-(2-methoxyethylamino)propyl]carbamate
CID 103386968
tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate
CID 103387457
tert-butyl N-[2-(3,3,3-trifluoropropylamino)propyl]carbamate
CID 103389896
tert-butyl N-[2-[3-(cyclopropylmethoxy)propylamino]propyl]carbamate
CID 103387621
tert-butyl N-[2-(2-methylbutylamino)propyl]carbamate
CID 103389833
tert-butyl N-[2-[2-(dimethylamino)propylamino]propyl]carbamate
CID 103389411
tert-butyl N-[2-(propan-2-ylamino)propyl]carbamate
CID 103386965
tert-butyl N-[2-[2-(3-methylbutoxy)ethylamino]propyl]carbamate
CID 103389692
tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate
CID 115747869

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate (CID 103391026) is tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate is CC(CNC(=O)OC(C)(C)C)NCCCS(C)=O.
What is the InChIKey of tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate?
The InChIKey is MHQOFPLSCQYENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-10(13-7-6-8-18(5)16)9-14-11(15)17-12(2,3)4/h10,13H,6-9H2,1-5H3,(H,14,15).
What are the key properties of tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate?
tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate has a molecular weight of 278.42 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate is sourced from PubChem (CID 103391026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).