1-ethylsulfanyl-4,5,5-trimethylnonane

C14H30S — CID 138600453

IUPAC1-ethylsulfanyl-4,5,5-trimethylnonane
SMILESCCCCC(C)(C)C(C)CCCSCC
InChIInChI=1S/C14H30S/c1-6-8-11-14(4,5)13(3)10-9-12-15-7-2/h13H,6-12H2,1-5H3
InChIKeyZIUKMVBYYFBETA-UHFFFAOYSA-N
MW230.46 g/mol
LogP5.37
Rot. Bonds9

About 1-ethylsulfanyl-4,5,5-trimethylnonane

1-ethylsulfanyl-4,5,5-trimethylnonane (PubChem CID 138600453) has the molecular formula C14H30S and a molecular weight of 230.46 g/mol. Its IUPAC name is 1-ethylsulfanyl-4,5,5-trimethylnonane.

Molecular Properties

Compound Name1-ethylsulfanyl-4,5,5-trimethylnonane
PubChem CID138600453
Molecular FormulaC14H30S
Molecular Weight230.46 g/mol
Exact Mass230.21
IUPAC Name1-ethylsulfanyl-4,5,5-trimethylnonane
SMILESCCCCC(C)(C)C(C)CCCSCC
InChIInChI=1S/C14H30S/c1-6-8-11-14(4,5)13(3)10-9-12-15-7-2/h13H,6-12H2,1-5H3
InChIKeyZIUKMVBYYFBETA-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(4,5,5-trimethyloctylsulfanyl)hexan-1-ol
CID 170440311
4,5,5-trimethyldodecane
CID 123360574
3-ethyl-5,6,6-trimethyldecane
CID 123403358
1-ethylsulfanyltetradecane
CID 20788610
1-ethylsulfanyldodecane
CID 534448
ethane;heptane;3,4,4-trimethyloctylcyclopentane
CID 142984263
6-ethylsulfanyl-3-(2-hydroxyethyl)hexan-2-one
CID 103343956
(2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid
CID 92532678
3,3,4-trimethylheptylhydrazine
CID 163637061
2,4,4-trimethyloctan-3-ol
CID 57242612
1,1,1-trifluoro-2,3,3-trimethylheptane
CID 126723403
N-(3-ethylsulfanylpropyl)-3,3-dimethylbutan-2-amine
CID 115666824

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-4,5,5-trimethylnonane?
The IUPAC name of 1-ethylsulfanyl-4,5,5-trimethylnonane (CID 138600453) is 1-ethylsulfanyl-4,5,5-trimethylnonane.
What is the SMILES notation for 1-ethylsulfanyl-4,5,5-trimethylnonane?
The canonical SMILES for 1-ethylsulfanyl-4,5,5-trimethylnonane is CCCCC(C)(C)C(C)CCCSCC.
What is the InChIKey of 1-ethylsulfanyl-4,5,5-trimethylnonane?
The InChIKey is ZIUKMVBYYFBETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S/c1-6-8-11-14(4,5)13(3)10-9-12-15-7-2/h13H,6-12H2,1-5H3.
What are the key properties of 1-ethylsulfanyl-4,5,5-trimethylnonane?
1-ethylsulfanyl-4,5,5-trimethylnonane has a molecular weight of 230.46 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4,5,5-trimethylnonane is sourced from PubChem (CID 138600453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).