tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate

C13H25NO3S — CID 88744630

IUPACtert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCSCC=O
InChIInChI=1S/C13H25NO3S/c1-13(2,3)17-12(16)14-8-6-4-5-7-10-18-11-9-15/h9H,4-8,10-11H2,1-3H3,(H,14,16)
InChIKeyRZMHLAUEYMEVQP-UHFFFAOYSA-N
MW275.41 g/mol
LogP3.00
Rot. Bonds9

About tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate

tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate (PubChem CID 88744630) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate
PubChem CID88744630
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Nametert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCSCC=O
InChIInChI=1S/C13H25NO3S/c1-13(2,3)17-12(16)14-8-6-4-5-7-10-18-11-9-15/h9H,4-8,10-11H2,1-3H3,(H,14,16)
InChIKeyRZMHLAUEYMEVQP-UHFFFAOYSA-N
XLogP3.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
CID 107095523
tert-butyl N-[3-(6-oxohexylamino)propyl]carbamate
CID 142525218
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylazanium
CID 7019265
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate
CID 107094834
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate (CID 88744630) is tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCSCC=O.
What is the InChIKey of tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate?
The InChIKey is RZMHLAUEYMEVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-13(2,3)17-12(16)14-8-6-4-5-7-10-18-11-9-15/h9H,4-8,10-11H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate?
tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate has a molecular weight of 275.41 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(2-oxoethylsulfanyl)hexyl]carbamate is sourced from PubChem (CID 88744630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).