S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate

C8H17NO4S — CID 118964742

IUPACS-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate
SMILESCC(C)(CN)C(=O)SCOCOCO
InChIInChI=1S/C8H17NO4S/c1-8(2,3-9)7(11)14-6-13-5-12-4-10/h10H,3-6,9H2,1-2H3
InChIKeyFAVCZJQJXABTEW-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.13
Rot. Bonds7

About S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate

S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate (PubChem CID 118964742) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate
PubChem CID118964742
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC NameS-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate
SMILESCC(C)(CN)C(=O)SCOCOCO
InChIInChI=1S/C8H17NO4S/c1-8(2,3-9)7(11)14-6-13-5-12-4-10/h10H,3-6,9H2,1-2H3
InChIKeyFAVCZJQJXABTEW-UHFFFAOYSA-N
XLogP0.13
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.13
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-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate
CID 88692137
S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate
CID 118964705
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
CID 89082713
hydroxymethoxymethoxymethyl acetate
CID 23591688
hydroxymethoxymethoxymethanol;methane
CID 160891594
4-amino-1-ethoxy-3,3-dimethylbutan-2-one
CID 116599948
3-amino-2,2-dimethylpropanamide;dihydrochloride
CID 172704051
methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate
CID 59005631
3-amino-2,2-dimethylpropanehydrazide
CID 115426740
1-amino-2,2,6-trimethylhept-6-en-3-one
CID 114478039
3-amino-N,2,2-trimethylpropanamide;hydrochloride
CID 22364426
1-amino-3-(3-amino-2-hydroxy-2-methylpropoxy)-2-methylpropan-2-ol
CID 87837706

Frequently Asked Questions

What is the IUPAC name of S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate?
The IUPAC name of S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate (CID 118964742) is S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate.
What is the SMILES notation for S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate?
The canonical SMILES for S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate is CC(C)(CN)C(=O)SCOCOCO.
What is the InChIKey of S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate?
The InChIKey is FAVCZJQJXABTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-8(2,3-9)7(11)14-6-13-5-12-4-10/h10H,3-6,9H2,1-2H3.
What are the key properties of S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate?
S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate has a molecular weight of 223.29 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate is sourced from PubChem (CID 118964742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).