S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate

C13H25NO2S — CID 123525707

IUPACS-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate
SMILESCC(C)(C)CCSC(=O)CCN1CCOCC1
InChIInChI=1S/C13H25NO2S/c1-13(2,3)5-11-17-12(15)4-6-14-7-9-16-10-8-14/h4-11H2,1-3H3
InChIKeyFMSMAHASDKANPP-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.40
Rot. Bonds5

About S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate

S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate (PubChem CID 123525707) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate.

Molecular Properties

Compound NameS-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate
PubChem CID123525707
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC NameS-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate
SMILESCC(C)(C)CCSC(=O)CCN1CCOCC1
InChIInChI=1S/C13H25NO2S/c1-13(2,3)5-11-17-12(15)4-6-14-7-9-16-10-8-14/h4-11H2,1-3H3
InChIKeyFMSMAHASDKANPP-UHFFFAOYSA-N
XLogP2.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate
CID 142320786
S-(3-amino-2,2-dimethylpropyl) 3-morpholin-4-ylpropanethioate
CID 126560086
S-(2-methyl-1-tritiopropan-2-yl) 3-morpholin-4-ylpropanethioate
CID 153493646
2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate
CID 102070429
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
S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate
CID 89394461
2-methyl-4-morpholin-4-ylbutan-2-ol
CID 79316740
3-morpholin-4-ylpropanoyl chloride
CID 18967893
3-morpholin-4-ylpropanoyl chloride;hydrochloride
CID 19856369
ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate
CID 62974765

Frequently Asked Questions

What is the IUPAC name of S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate?
The IUPAC name of S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate (CID 123525707) is S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate.
What is the SMILES notation for S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate?
The canonical SMILES for S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate is CC(C)(C)CCSC(=O)CCN1CCOCC1.
What is the InChIKey of S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate?
The InChIKey is FMSMAHASDKANPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-13(2,3)5-11-17-12(15)4-6-14-7-9-16-10-8-14/h4-11H2,1-3H3.
What are the key properties of S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate?
S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate has a molecular weight of 259.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate is sourced from PubChem (CID 123525707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).