S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate

C12H24N2O2S — CID 126560086

IUPACS-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate
SMILESCC(C)(CN)CSC(=O)CCN1CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-12(2,9-13)10-17-11(15)3-4-14-5-7-16-8-6-14/h3-10,13H2,1-2H3
InChIKeyFHXDXGVICQGOBF-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.95
Rot. Bonds6

About S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate

S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate (PubChem CID 126560086) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate.

Molecular Properties

Compound NameS-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate
PubChem CID126560086
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC NameS-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate
SMILESCC(C)(CN)CSC(=O)CCN1CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-12(2,9-13)10-17-11(15)3-4-14-5-7-16-8-6-14/h3-10,13H2,1-2H3
InChIKeyFHXDXGVICQGOBF-UHFFFAOYSA-N
XLogP0.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate
CID 123525707
S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate
CID 89394461
S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate
CID 142320786
S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate
CID 153493646
5-amino-6,6-dimethyl-1-morpholin-4-ylheptan-4-one
CID 58441848
acetamide;2-morpholin-4-ylethanamine
CID 158022700
3-morpholin-4-ylpropanoyl chloride
CID 18967893
hydroxymethyl 3-morpholin-4-ylpropanoate
CID 166468401
2-methyl-2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-1-amine
CID 63344155
4-[2-(2,2-dimethylpropyldisulfanyl)ethyl]morpholine
CID 118259793
2,2-dimethyl-6-morpholin-4-ylhexanoic acid
CID 106713869
2,2-dimethyl-5-morpholin-4-ylpentanoic acid
CID 65254938

Frequently Asked Questions

What is the IUPAC name of S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate?
The IUPAC name of S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate (CID 126560086) is S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate.
What is the SMILES notation for S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate?
The canonical SMILES for S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate is CC(C)(CN)CSC(=O)CCN1CCOCC1.
What is the InChIKey of S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate?
The InChIKey is FHXDXGVICQGOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-12(2,9-13)10-17-11(15)3-4-14-5-7-16-8-6-14/h3-10,13H2,1-2H3.
What are the key properties of S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate?
S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate has a molecular weight of 260.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate is sourced from PubChem (CID 126560086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).