tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate

C16H25NO4S — CID 68839720

IUPACtert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate
SMILESCSc1c(O)cccc1OCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4S/c1-16(2,3)21-15(19)17-10-5-6-11-20-13-9-7-8-12(18)14(13)22-4/h7-9,18H,5-6,10-11H2,1-4H3,(H,17,19)
InChIKeyYTGLNOGLRACIDH-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.80
Rot. Bonds7

About tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate

tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate (PubChem CID 68839720) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate
PubChem CID68839720
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Nametert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate
SMILESCSc1c(O)cccc1OCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4S/c1-16(2,3)21-15(19)17-10-5-6-11-20-13-9-7-8-12(18)14(13)22-4/h7-9,18H,5-6,10-11H2,1-4H3,(H,17,19)
InChIKeyYTGLNOGLRACIDH-UHFFFAOYSA-N
XLogP3.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
CID 68838450
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
CID 164512412
tert-butyl N-[4-(2-methylsulfonyl-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68837997
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate
CID 175686691
tert-butyl N-[4-(2-methylsulfinyl-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68839645
tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68842090
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
CID 123160691
tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate (CID 68839720) is tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate is CSc1c(O)cccc1OCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate?
The InChIKey is YTGLNOGLRACIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-16(2,3)21-15(19)17-10-5-6-11-20-13-9-7-8-12(18)14(13)22-4/h7-9,18H,5-6,10-11H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate?
tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate has a molecular weight of 327.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate is sourced from PubChem (CID 68839720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).