2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate

C12H25NO2S2 — CID 23298470

IUPAC2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate
SMILESCN(C)CCOC(=O)CCCCC(S)CCS
InChIInChI=1S/C12H25NO2S2/c1-13(2)8-9-15-12(14)6-4-3-5-11(17)7-10-16/h11,16-17H,3-10H2,1-2H3
InChIKeyMFQIKXBWXJHULE-UHFFFAOYSA-N
MW279.47 g/mol
LogP2.27
Rot. Bonds10

About 2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate

2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate (PubChem CID 23298470) has the molecular formula C12H25NO2S2 and a molecular weight of 279.47 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate
PubChem CID23298470
Molecular FormulaC12H25NO2S2
Molecular Weight279.47 g/mol
Exact Mass279.13
IUPAC Name2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate
SMILESCN(C)CCOC(=O)CCCCC(S)CCS
InChIInChI=1S/C12H25NO2S2/c1-13(2)8-9-15-12(14)6-4-3-5-11(17)7-10-16/h11,16-17H,3-10H2,1-2H3
InChIKeyMFQIKXBWXJHULE-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
CID 176837948
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (6R)-6,8-bis(sulfanyl)octanoate
CID 155224123
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
3-(dimethylamino)propyl 3-sulfanylpropanoate
CID 71427111
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
CID 139249337
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
2-(dimethylamino)ethyl 4-oxopentanoate
CID 21027209
3-sulfanylhexyl octadecanoate
CID 91751397
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate?
The IUPAC name of 2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate (CID 23298470) is 2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate is CN(C)CCOC(=O)CCCCC(S)CCS.
What is the InChIKey of 2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate?
The InChIKey is MFQIKXBWXJHULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S2/c1-13(2)8-9-15-12(14)6-4-3-5-11(17)7-10-16/h11,16-17H,3-10H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate?
2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate has a molecular weight of 279.47 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate is sourced from PubChem (CID 23298470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).