4,4-dimethyloctane;ethane;4-methylthiomorpholine

C17H39NS — CID 144947041

IUPAC4,4-dimethyloctane;ethane;4-methylthiomorpholine
SMILESCC.CCCCC(C)(C)CCC.CN1CCSCC1
InChIInChI=1S/C10H22.C5H11NS.C2H6/c1-5-7-9-10(3,4)8-6-2;1-6-2-4-7-5-3-6;1-2/h5-9H2,1-4H3;2-5H2,1H3;1-2H3
InChIKeyOPUTYKPOIAOESO-UHFFFAOYSA-N
MW289.57 g/mol
LogP5.69
Rot. Bonds5

About 4,4-dimethyloctane;ethane;4-methylthiomorpholine

4,4-dimethyloctane;ethane;4-methylthiomorpholine (PubChem CID 144947041) has the molecular formula C17H39NS and a molecular weight of 289.57 g/mol. Its IUPAC name is 4,4-dimethyloctane;ethane;4-methylthiomorpholine.

Molecular Properties

Compound Name4,4-dimethyloctane;ethane;4-methylthiomorpholine
PubChem CID144947041
Molecular FormulaC17H39NS
Molecular Weight289.57 g/mol
Exact Mass289.28
IUPAC Name4,4-dimethyloctane;ethane;4-methylthiomorpholine
SMILESCC.CCCCC(C)(C)CCC.CN1CCSCC1
InChIInChI=1S/C10H22.C5H11NS.C2H6/c1-5-7-9-10(3,4)8-6-2;1-6-2-4-7-5-3-6;1-2/h5-9H2,1-4H3;2-5H2,1H3;1-2H3
InChIKeyOPUTYKPOIAOESO-UHFFFAOYSA-N
XLogP5.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.57
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(9,9-Dimethyldecyl)thiomorpholine
CID 118887392
4-(11,11-Dimethyldodecyl)thiomorpholine
CID 118887408
4-[(4S)-4-ethyl-7,7-dimethyloctyl]thiomorpholine
CID 118887662
4-[(4R)-4-ethyl-7,7-dimethyloctyl]thiomorpholine
CID 118887664
4-[(5S)-5-ethyl-8,8-dimethylnonyl]thiomorpholine
CID 118887736
4-[(5R)-5-ethyl-8,8-dimethylnonyl]thiomorpholine
CID 118887737
4-[(6S)-6-ethyl-9,9-dimethyldecyl]thiomorpholine
CID 118887812
4-[(6R)-6-ethyl-9,9-dimethyldecyl]thiomorpholine
CID 118887814
2-(3-butyl-3-methyldecyl)sulfanyl-N,N-dimethylethanamine
CID 129121245
2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine
CID 129124810
4-(3,3-Dimethylheptyl)thiomorpholine
CID 134250882
4-(5,5-Dimethylheptyl)thiomorpholine
CID 134250894

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyloctane;ethane;4-methylthiomorpholine?
The IUPAC name of 4,4-dimethyloctane;ethane;4-methylthiomorpholine (CID 144947041) is 4,4-dimethyloctane;ethane;4-methylthiomorpholine.
What is the SMILES notation for 4,4-dimethyloctane;ethane;4-methylthiomorpholine?
The canonical SMILES for 4,4-dimethyloctane;ethane;4-methylthiomorpholine is CC.CCCCC(C)(C)CCC.CN1CCSCC1.
What is the InChIKey of 4,4-dimethyloctane;ethane;4-methylthiomorpholine?
The InChIKey is OPUTYKPOIAOESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22.C5H11NS.C2H6/c1-5-7-9-10(3,4)8-6-2;1-6-2-4-7-5-3-6;1-2/h5-9H2,1-4H3;2-5H2,1H3;1-2H3.
What are the key properties of 4,4-dimethyloctane;ethane;4-methylthiomorpholine?
4,4-dimethyloctane;ethane;4-methylthiomorpholine has a molecular weight of 289.57 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyloctane;ethane;4-methylthiomorpholine is sourced from PubChem (CID 144947041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).