tert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate

C12H26N2O3S — CID 139356978

IUPACtert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate
SMILES[H]N=S(C)(=O)CC(C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O3S/c1-10(9-18(5,13)16)7-6-8-14-11(15)17-12(2,3)4/h10,13H,6-9H2,1-5H3,(H,14,15)
InChIKeyHKILEAMXAMNIKX-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.60
Rot. Bonds6

About tert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate

tert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate (PubChem CID 139356978) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate
PubChem CID139356978
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Nametert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate
SMILES[H]N=S(C)(=O)CC(C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O3S/c1-10(9-18(5,13)16)7-6-8-14-11(15)17-12(2,3)4/h10,13H,6-9H2,1-5H3,(H,14,15)
InChIKeyHKILEAMXAMNIKX-UHFFFAOYSA-N
XLogP2.60
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.60
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-[4-(methanesulfonamido)pentyl]carbamate
CID 87723579
tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate
CID 10868138
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
CID 168910124
methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135385560
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[(4S)-4-hydroxyhexyl]carbamate
CID 101456179
tert-butyl N-[(4S)-4,5-dihydroxypentyl]carbamate
CID 89422751
tert-butyl N-[(4R)-4-hydroxy-6-methylhept-5-enyl]carbamate
CID 46201510
tert-butyl N-[5-methoxy-4-(propan-2-ylamino)pentyl]carbamate
CID 103386966
tert-butyl N-(4,4-diethoxybutyl)carbamate
CID 11196290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate (CID 139356978) is tert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate is [H]N=S(C)(=O)CC(C)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate?
The InChIKey is HKILEAMXAMNIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-10(9-18(5,13)16)7-6-8-14-11(15)17-12(2,3)4/h10,13H,6-9H2,1-5H3,(H,14,15).
What are the key properties of tert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate?
tert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate has a molecular weight of 278.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-5-(methylsulfonimidoyl)pentyl]carbamate is sourced from PubChem (CID 139356978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).