2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate

C18H36O5S2 — CID 176837948

IUPAC2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
SMILESCCCCOCCOCCOCCOC(=O)CCCCC(S)CCS
InChIInChI=1S/C18H36O5S2/c1-2-3-9-20-10-11-21-12-13-22-14-15-23-18(19)7-5-4-6-17(25)8-16-24/h17,24-25H,2-16H2,1H3
InChIKeyCFRWFTJMKFKLQC-UHFFFAOYSA-N
MW396.62 g/mol
LogP3.56
Rot. Bonds19

About 2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate

2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate (PubChem CID 176837948) has the molecular formula C18H36O5S2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate.

Molecular Properties

Compound Name2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
PubChem CID176837948
Molecular FormulaC18H36O5S2
Molecular Weight396.62 g/mol
Exact Mass396.20
IUPAC Name2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
SMILESCCCCOCCOCCOCCOC(=O)CCCCC(S)CCS
InChIInChI=1S/C18H36O5S2/c1-2-3-9-20-10-11-21-12-13-22-14-15-23-18(19)7-5-4-6-17(25)8-16-24/h17,24-25H,2-16H2,1H3
InChIKeyCFRWFTJMKFKLQC-UHFFFAOYSA-N
XLogP3.56
TPSA53.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-butoxyethoxy)ethyl octadecanoate
CID 3022830
2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate
CID 23298470
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058
2-butoxyethyl octadecanoate;butyl octadecanoate
CID 162130096
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
CID 139249337
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
2-dodecoxyethyl octadecanoate
CID 23042460
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate?
The IUPAC name of 2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate (CID 176837948) is 2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate.
What is the SMILES notation for 2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate?
The canonical SMILES for 2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate is CCCCOCCOCCOCCOC(=O)CCCCC(S)CCS.
What is the InChIKey of 2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate?
The InChIKey is CFRWFTJMKFKLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5S2/c1-2-3-9-20-10-11-21-12-13-22-14-15-23-18(19)7-5-4-6-17(25)8-16-24/h17,24-25H,2-16H2,1H3.
What are the key properties of 2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate?
2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate has a molecular weight of 396.62 g/mol, XLogP of 3.56, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxyethoxy)ethoxy]ethyl 6,8-bis(sulfanyl)octanoate is sourced from PubChem (CID 176837948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).