S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate

C11H21NO4S — CID 144606300

IUPACS-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
SMILESCOCCSC(=O)C(C)(C)CCNC(=O)OC
InChIInChI=1S/C11H21NO4S/c1-11(2,5-6-12-10(14)16-4)9(13)17-8-7-15-3/h5-8H2,1-4H3,(H,12,14)
InChIKeyLUNXIZLCNYMMSE-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.66
Rot. Bonds7

About S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate

S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate (PubChem CID 144606300) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
PubChem CID144606300
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC NameS-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
SMILESCOCCSC(=O)C(C)(C)CCNC(=O)OC
InChIInChI=1S/C11H21NO4S/c1-11(2,5-6-12-10(14)16-4)9(13)17-8-7-15-3/h5-8H2,1-4H3,(H,12,14)
InChIKeyLUNXIZLCNYMMSE-UHFFFAOYSA-N
XLogP1.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.66
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

S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate
CID 89371270
S-(2-methoxyethyl) 2-ethoxy-2-methylpropanethioate
CID 89371199
S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate
CID 144967678
S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate
CID 89371281
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
methyl N-(3-aminooxypropyl)carbamate
CID 59658343
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
methyl N-(4-methylsulfanylbutyl)carbamate
CID 115637048
S-(2-methoxyethyl) N-(3-trimethoxysilylpropyl)carbamothioate
CID 155628473
tert-butyl N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170538962
S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate
CID 89371267

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate?
The IUPAC name of S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate (CID 144606300) is S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate?
The canonical SMILES for S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate is COCCSC(=O)C(C)(C)CCNC(=O)OC.
What is the InChIKey of S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate?
The InChIKey is LUNXIZLCNYMMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-11(2,5-6-12-10(14)16-4)9(13)17-8-7-15-3/h5-8H2,1-4H3,(H,12,14).
What are the key properties of S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate?
S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate has a molecular weight of 263.36 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate is sourced from PubChem (CID 144606300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).