2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate

C27H44O6S6 — CID 101202834

IUPAC2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate
SMILESCCC(COC(=O)CCCC1CCSS1)(COC(=O)CCCC1CCSS1)COC(=O)CCCC1CCSS1
InChIInChI=1S/C27H44O6S6/c1-2-27(18-31-24(28)9-3-6-21-12-15-34-37-21,19-32-25(29)10-4-7-22-13-16-35-38-22)20-33-26(30)11-5-8-23-14-17-36-39-23/h21-23H,2-20H2,1H3
InChIKeyJDGMQKCGJJTMOC-UHFFFAOYSA-N
MW657.04 g/mol
LogP7.98
Rot. Bonds19

About 2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate

2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate (PubChem CID 101202834) has the molecular formula C27H44O6S6 and a molecular weight of 657.04 g/mol. Its IUPAC name is 2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate.

Molecular Properties

Compound Name2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate
PubChem CID101202834
Molecular FormulaC27H44O6S6
Molecular Weight657.04 g/mol
Exact Mass656.15
IUPAC Name2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate
SMILESCCC(COC(=O)CCCC1CCSS1)(COC(=O)CCCC1CCSS1)COC(=O)CCCC1CCSS1
InChIInChI=1S/C27H44O6S6/c1-2-27(18-31-24(28)9-3-6-21-12-15-34-37-21,19-32-25(29)10-4-7-22-13-16-35-38-22)20-33-26(30)11-5-8-23-14-17-36-39-23/h21-23H,2-20H2,1H3
InChIKeyJDGMQKCGJJTMOC-UHFFFAOYSA-N
XLogP7.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.04
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
CID 102517907
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
3-nonyldithiolane;propyl hexanoate
CID 174853685
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
[2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate
CID 143831454
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
4-(dithiolan-3-yl)butanoic acid
CID 20608098
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate?
The IUPAC name of 2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate (CID 101202834) is 2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate.
What is the SMILES notation for 2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate?
The canonical SMILES for 2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate is CCC(COC(=O)CCCC1CCSS1)(COC(=O)CCCC1CCSS1)COC(=O)CCCC1CCSS1.
What is the InChIKey of 2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate?
The InChIKey is JDGMQKCGJJTMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O6S6/c1-2-27(18-31-24(28)9-3-6-21-12-15-34-37-21,19-32-25(29)10-4-7-22-13-16-35-38-22)20-33-26(30)11-5-8-23-14-17-36-39-23/h21-23H,2-20H2,1H3.
What are the key properties of 2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate?
2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate has a molecular weight of 657.04 g/mol, XLogP of 7.98, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate is sourced from PubChem (CID 101202834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).