tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate

C14H21NO3S — CID 122463054

IUPACtert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(CS)cc1
InChIInChI=1S/C14H21NO3S/c1-14(2,3)18-13(16)15-8-9-17-12-6-4-11(10-19)5-7-12/h4-7,19H,8-10H2,1-3H3,(H,15,16)
InChIKeyUTMUKYVMWJEDQO-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate (PubChem CID 122463054) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
PubChem CID122463054
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Nametert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(CS)cc1
InChIInChI=1S/C14H21NO3S/c1-14(2,3)18-13(16)15-8-9-17-12-6-4-11(10-19)5-7-12/h4-7,19H,8-10H2,1-3H3,(H,15,16)
InChIKeyUTMUKYVMWJEDQO-UHFFFAOYSA-N
XLogP3.02
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate
CID 87773813
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] propanoate
CID 54575055
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate (CID 122463054) is tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(CS)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate?
The InChIKey is UTMUKYVMWJEDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(2,3)18-13(16)15-8-9-17-12-6-4-11(10-19)5-7-12/h4-7,19H,8-10H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate has a molecular weight of 283.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate is sourced from PubChem (CID 122463054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).