2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate

C11H20O3S2 — CID 168800404

IUPAC2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
SMILESCC(O)COC(=O)CCCCC1CCSS1
InChIInChI=1S/C11H20O3S2/c1-9(12)8-14-11(13)5-3-2-4-10-6-7-15-16-10/h9-10,12H,2-8H2,1H3
InChIKeyTZZXESSVCBOSNI-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.62
Rot. Bonds7

About 2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate

2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 168800404) has the molecular formula C11H20O3S2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
PubChem CID168800404
Molecular FormulaC11H20O3S2
Molecular Weight264.41 g/mol
Exact Mass264.09
IUPAC Name2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
SMILESCC(O)COC(=O)CCCCC1CCSS1
InChIInChI=1S/C11H20O3S2/c1-9(12)8-14-11(13)5-3-2-4-10-6-7-15-16-10/h9-10,12H,2-8H2,1H3
InChIKeyTZZXESSVCBOSNI-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
3-nonyldithiolane;propyl hexanoate
CID 174853685
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate
CID 102136371
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
CID 102517907
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate
CID 10121875
2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate
CID 101202834

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate (CID 168800404) is 2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate is CC(O)COC(=O)CCCCC1CCSS1.
What is the InChIKey of 2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is TZZXESSVCBOSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S2/c1-9(12)8-14-11(13)5-3-2-4-10-6-7-15-16-10/h9-10,12H,2-8H2,1H3.
What are the key properties of 2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate?
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 264.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 168800404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).