S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate

C10H21NO4S — CID 118964710

IUPACS-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate
SMILESCCOC(CO)OCCSC(=O)C(C)CN
InChIInChI=1S/C10H21NO4S/c1-3-14-9(7-12)15-4-5-16-10(13)8(2)6-11/h8-9,12H,3-7,11H2,1-2H3
InChIKeyLMSHUKCHWGMEHJ-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.21
Rot. Bonds9

About S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate

S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate (PubChem CID 118964710) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate
PubChem CID118964710
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC NameS-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate
SMILESCCOC(CO)OCCSC(=O)C(C)CN
InChIInChI=1S/C10H21NO4S/c1-3-14-9(7-12)15-4-5-16-10(13)8(2)6-11/h8-9,12H,3-7,11H2,1-2H3
InChIKeyLMSHUKCHWGMEHJ-UHFFFAOYSA-N
XLogP0.21
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate
CID 118964734
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate
CID 89082737
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate
CID 89082764
4,4-diethoxy-2-methylbutanamide
CID 90312844
propyl 3-amino-2-methylpropanoate
CID 54192704
3,3-diethoxypropyl 3-methoxy-2-methylpropanoate
CID 139563558
4-amino-N-(2,2-diethoxyethyl)-3-methylbutanamide
CID 81079644
ethyl 2-(1-aminopropan-2-ylsulfanyl)pentanoate
CID 83038469
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
3-amino-N-(1-hydroxypropan-2-yl)-N,2-dimethylpropanamide
CID 104551595
S-ethyl 2-methylpentanethioate
CID 13181359
2-(2-methoxyethoxy)-2-[2-(2-methoxyethoxy)ethoxy]ethanol
CID 57080200

Frequently Asked Questions

What is the IUPAC name of S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate?
The IUPAC name of S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate (CID 118964710) is S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate.
What is the SMILES notation for S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate?
The canonical SMILES for S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate is CCOC(CO)OCCSC(=O)C(C)CN.
What is the InChIKey of S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate?
The InChIKey is LMSHUKCHWGMEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-3-14-9(7-12)15-4-5-16-10(13)8(2)6-11/h8-9,12H,3-7,11H2,1-2H3.
What are the key properties of S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate?
S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate has a molecular weight of 251.35 g/mol, XLogP of 0.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate is sourced from PubChem (CID 118964710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).