S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate

C15H21NO4S — CID 87773813

IUPACS-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(OCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO4S/c1-11(17)21-13-7-5-12(6-8-13)19-10-9-16-14(18)20-15(2,3)4/h5-8H,9-10H2,1-4H3,(H,16,18)
InChIKeyHIAHYFQDWZQSHH-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.23
Rot. Bonds5

About S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate

S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate (PubChem CID 87773813) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate
PubChem CID87773813
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameS-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(OCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO4S/c1-11(17)21-13-7-5-12(6-8-13)19-10-9-16-14(18)20-15(2,3)4/h5-8H,9-10H2,1-4H3,(H,16,18)
InChIKeyHIAHYFQDWZQSHH-UHFFFAOYSA-N
XLogP3.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] propanoate
CID 54575055
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
CID 122667217
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate (CID 87773813) is S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate is CC(=O)Sc1ccc(OCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate?
The InChIKey is HIAHYFQDWZQSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(17)21-13-7-5-12(6-8-13)19-10-9-16-14(18)20-15(2,3)4/h5-8H,9-10H2,1-4H3,(H,16,18).
What are the key properties of S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate?
S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate has a molecular weight of 311.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate is sourced from PubChem (CID 87773813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).