S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate

C18H27NO4S — CID 122440582

IUPACS-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCc1cccc(OCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27NO4S/c1-13(2)16(20)24-12-14-7-6-8-15(11-14)22-10-9-19-17(21)23-18(3,4)5/h6-8,11,13H,9-10,12H2,1-5H3,(H,19,21)
InChIKeyQMLLSEZDLXXZPT-UHFFFAOYSA-N
MW353.48 g/mol
LogP4.01
Rot. Bonds7

About S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate

S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate (PubChem CID 122440582) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate
PubChem CID122440582
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC NameS-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCc1cccc(OCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27NO4S/c1-13(2)16(20)24-12-14-7-6-8-15(11-14)22-10-9-19-17(21)23-18(3,4)5/h6-8,11,13H,9-10,12H2,1-5H3,(H,19,21)
InChIKeyQMLLSEZDLXXZPT-UHFFFAOYSA-N
XLogP4.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 54.01
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

2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate
CID 175833419
tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate
CID 107244753
tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate
CID 66628798
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[2-[3-(butan-2-ylsulfonylamino)phenoxy]ethyl]carbamate
CID 68524094
tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate
CID 170705426

Frequently Asked Questions

What is the IUPAC name of S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate?
The IUPAC name of S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate (CID 122440582) is S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate.
What is the SMILES notation for S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate?
The canonical SMILES for S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate is CC(C)C(=O)SCc1cccc(OCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate?
The InChIKey is QMLLSEZDLXXZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-13(2)16(20)24-12-14-7-6-8-15(11-14)22-10-9-19-17(21)23-18(3,4)5/h6-8,11,13H,9-10,12H2,1-5H3,(H,19,21).
What are the key properties of S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate?
S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate has a molecular weight of 353.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate is sourced from PubChem (CID 122440582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).