tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate

C15H31NO3S — CID 106507524

IUPACtert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate
SMILESCCCC(CO)(CCSCC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO3S/c1-6-8-15(12-17,9-10-20-7-2)11-16-13(18)19-14(3,4)5/h17H,6-12H2,1-5H3,(H,16,18)
InChIKeyAFSLAIOLFLWZJN-UHFFFAOYSA-N
MW305.48 g/mol
LogP3.43
Rot. Bonds9

About tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate

tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate (PubChem CID 106507524) has the molecular formula C15H31NO3S and a molecular weight of 305.48 g/mol. Its IUPAC name is tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate
PubChem CID106507524
Molecular FormulaC15H31NO3S
Molecular Weight305.48 g/mol
Exact Mass305.20
IUPAC Nametert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate
SMILESCCCC(CO)(CCSCC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO3S/c1-6-8-15(12-17,9-10-20-7-2)11-16-13(18)19-14(3,4)5/h17H,6-12H2,1-5H3,(H,16,18)
InChIKeyAFSLAIOLFLWZJN-UHFFFAOYSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.48
LogP ≤ 53.43
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-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate
CID 106507472
tert-butyl N-[2-(hydroxymethyl)-2-propyldecyl]carbamate
CID 106507449
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-2-propylpentyl]carbamate
CID 106507473
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate
CID 106507447
tert-butyl N-(3-ethylsulfanyl-2,2-dimethylpropyl)carbamate
CID 166127236
tert-butyl N-[2-(hydroxymethyl)-2-[2-(oxolan-2-yl)ethyl]pentyl]carbamate
CID 106507509
tert-butyl N-[2-(hydroxymethyl)-2-[(5-methyloxolan-2-yl)methyl]pentyl]carbamate
CID 106507460
tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate
CID 106507949
tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate
CID 163443382
tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate
CID 106507452
tert-butyl N-[2-(aminomethyl)-2-methylpentyl]carbamate
CID 84726317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate (CID 106507524) is tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate is CCCC(CO)(CCSCC)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate?
The InChIKey is AFSLAIOLFLWZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3S/c1-6-8-15(12-17,9-10-20-7-2)11-16-13(18)19-14(3,4)5/h17H,6-12H2,1-5H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate?
tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate has a molecular weight of 305.48 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate is sourced from PubChem (CID 106507524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).