S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate

C17H31NO2S — CID 142320786

IUPACS-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate
SMILESCC(C)=CCC(C)(C)CCSC(=O)CCN1CCOCC1
InChIInChI=1S/C17H31NO2S/c1-15(2)5-7-17(3,4)8-14-21-16(19)6-9-18-10-12-20-13-11-18/h5H,6-14H2,1-4H3
InChIKeyIVDBVWZAQMSRAZ-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.74
Rot. Bonds8

About S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate

S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate (PubChem CID 142320786) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate.

Molecular Properties

Compound NameS-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate
PubChem CID142320786
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC NameS-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate
SMILESCC(C)=CCC(C)(C)CCSC(=O)CCN1CCOCC1
InChIInChI=1S/C17H31NO2S/c1-15(2)5-7-17(3,4)8-14-21-16(19)6-9-18-10-12-20-13-11-18/h5H,6-14H2,1-4H3
InChIKeyIVDBVWZAQMSRAZ-UHFFFAOYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate
CID 123525707
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
2,2-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
N,N-diethyl-3-morpholin-4-ylpropanamide
CID 102409015
2-methyl-4-morpholin-4-ylbutan-2-ol
CID 79316740
3-morpholin-4-ylpropanoyl chloride
CID 18967893
4-[2-(2,2-dimethylpropyldisulfanyl)ethyl]morpholine
CID 118259793
N-methyl-7-morpholin-4-ylheptanamide
CID 176680363
3-morpholin-4-ylpropanoyl chloride;hydrochloride
CID 19856369

Frequently Asked Questions

What is the IUPAC name of S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate?
The IUPAC name of S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate (CID 142320786) is S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate.
What is the SMILES notation for S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate?
The canonical SMILES for S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate is CC(C)=CCC(C)(C)CCSC(=O)CCN1CCOCC1.
What is the InChIKey of S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate?
The InChIKey is IVDBVWZAQMSRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-15(2)5-7-17(3,4)8-14-21-16(19)6-9-18-10-12-20-13-11-18/h5H,6-14H2,1-4H3.
What are the key properties of S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate?
S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate has a molecular weight of 313.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,3,6-trimethylhept-5-enyl) 3-morpholin-4-ylpropanethioate is sourced from PubChem (CID 142320786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).