tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate

C16H33NO3S — CID 106507472

IUPACtert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate
SMILESCCCC(CO)(CCCSCC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H33NO3S/c1-6-9-16(13-18,10-8-11-21-7-2)12-17-14(19)20-15(3,4)5/h18H,6-13H2,1-5H3,(H,17,19)
InChIKeySKALMVIDWTYJKC-UHFFFAOYSA-N
MW319.51 g/mol
LogP3.82
Rot. Bonds10

About tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate

tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate (PubChem CID 106507472) has the molecular formula C16H33NO3S and a molecular weight of 319.51 g/mol. Its IUPAC name is tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate
PubChem CID106507472
Molecular FormulaC16H33NO3S
Molecular Weight319.51 g/mol
Exact Mass319.22
IUPAC Nametert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate
SMILESCCCC(CO)(CCCSCC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H33NO3S/c1-6-9-16(13-18,10-8-11-21-7-2)12-17-14(19)20-15(3,4)5/h18H,6-13H2,1-5H3,(H,17,19)
InChIKeySKALMVIDWTYJKC-UHFFFAOYSA-N
XLogP3.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 53.82
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-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate
CID 106507524
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-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate
CID 106507949
tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylsulfanylpentyl]carbamate
CID 106508227
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-propylpentanoic acid
CID 106488353
tert-butyl N-[2-(hydroxymethyl)-2-[2-(oxolan-2-yl)ethyl]pentyl]carbamate
CID 106507509
tert-butyl N-(3-ethylsulfanyl-2,2-dimethylpropyl)carbamate
CID 166127236
tert-butyl N-[2-(hydroxymethyl)-2-[(5-methyloxolan-2-yl)methyl]pentyl]carbamate
CID 106507460
tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate
CID 163443382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate?
The IUPAC name of tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate (CID 106507472) is tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate is CCCC(CO)(CCCSCC)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate?
The InChIKey is SKALMVIDWTYJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3S/c1-6-9-16(13-18,10-8-11-21-7-2)12-17-14(19)20-15(3,4)5/h18H,6-13H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate?
tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate has a molecular weight of 319.51 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate is sourced from PubChem (CID 106507472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).