tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate

C14H21NO3S — CID 129045870

IUPACtert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate
SMILESCSOCc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21NO3S/c1-14(2,3)18-13(16)15-9-11-6-5-7-12(8-11)10-17-19-4/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyZKRWRGJUVULOJT-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate

tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate (PubChem CID 129045870) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate
PubChem CID129045870
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Nametert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate
SMILESCSOCc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21NO3S/c1-14(2,3)18-13(16)15-9-11-6-5-7-12(8-11)10-17-19-4/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyZKRWRGJUVULOJT-UHFFFAOYSA-N
XLogP3.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 174196710
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[2-[[3-(hydroxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate
CID 56826930
tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
CID 130114902
tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366
tert-butyl N-[[3-(3-hydroxyprop-1-enyl)phenyl]methyl]carbamate
CID 169454210
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate (CID 129045870) is tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate is CSOCc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate?
The InChIKey is ZKRWRGJUVULOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(2,3)18-13(16)15-9-11-6-5-7-12(8-11)10-17-19-4/h5-8H,9-10H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate?
tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate has a molecular weight of 283.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 129045870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).