3-nonyldithiolane;propyl hexanoate

C21H42O2S2 — CID 174853685

IUPAC3-nonyldithiolane;propyl hexanoate
SMILESCCCCCC(=O)OCCC.CCCCCCCCCC1CCSS1
InChIInChI=1S/C12H24S2.C9H18O2/c1-2-3-4-5-6-7-8-9-12-10-11-13-14-12;1-3-5-6-7-9(10)11-8-4-2/h12H,2-11H2,1H3;3-8H2,1-2H3
InChIKeyWNEQZUPOZIAIKV-UHFFFAOYSA-N
MW390.70 g/mol
LogP7.80
Rot. Bonds14

About 3-nonyldithiolane;propyl hexanoate

3-nonyldithiolane;propyl hexanoate (PubChem CID 174853685) has the molecular formula C21H42O2S2 and a molecular weight of 390.70 g/mol. Its IUPAC name is 3-nonyldithiolane;propyl hexanoate.

Molecular Properties

Compound Name3-nonyldithiolane;propyl hexanoate
PubChem CID174853685
Molecular FormulaC21H42O2S2
Molecular Weight390.70 g/mol
Exact Mass390.26
IUPAC Name3-nonyldithiolane;propyl hexanoate
SMILESCCCCCC(=O)OCCC.CCCCCCCCCC1CCSS1
InChIInChI=1S/C12H24S2.C9H18O2/c1-2-3-4-5-6-7-8-9-12-10-11-13-14-12;1-3-5-6-7-9(10)11-8-4-2/h12H,2-11H2,1H3;3-8H2,1-2H3
InChIKeyWNEQZUPOZIAIKV-UHFFFAOYSA-N
XLogP7.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate
CID 102136371
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
3-dodecyldithiolane
CID 89268246
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
CID 171758255
[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101274225
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate
CID 58537684
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271

Frequently Asked Questions

What is the IUPAC name of 3-nonyldithiolane;propyl hexanoate?
The IUPAC name of 3-nonyldithiolane;propyl hexanoate (CID 174853685) is 3-nonyldithiolane;propyl hexanoate.
What is the SMILES notation for 3-nonyldithiolane;propyl hexanoate?
The canonical SMILES for 3-nonyldithiolane;propyl hexanoate is CCCCCC(=O)OCCC.CCCCCCCCCC1CCSS1.
What is the InChIKey of 3-nonyldithiolane;propyl hexanoate?
The InChIKey is WNEQZUPOZIAIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S2.C9H18O2/c1-2-3-4-5-6-7-8-9-12-10-11-13-14-12;1-3-5-6-7-9(10)11-8-4-2/h12H,2-11H2,1H3;3-8H2,1-2H3.
What are the key properties of 3-nonyldithiolane;propyl hexanoate?
3-nonyldithiolane;propyl hexanoate has a molecular weight of 390.70 g/mol, XLogP of 7.80, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyldithiolane;propyl hexanoate is sourced from PubChem (CID 174853685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).