2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane

C33H66O2S4 — CID 174145253

IUPAC2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane
SMILESCCCCSCCSCCCCCCCCC1(CCCCCCCCSCCSCCCC)OCC(CC)O1
InChIInChI=1S/C33H66O2S4/c1-4-7-23-36-27-29-38-25-19-15-11-9-13-17-21-33(34-31-32(6-3)35-33)22-18-14-10-12-16-20-26-39-30-28-37-24-8-5-2/h32H,4-31H2,1-3H3
InChIKeyKXJLBBQJQRKJKS-UHFFFAOYSA-N
MW623.16 g/mol
LogP11.50
Rot. Bonds31

About 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane

2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane (PubChem CID 174145253) has the molecular formula C33H66O2S4 and a molecular weight of 623.16 g/mol. Its IUPAC name is 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane.

Molecular Properties

Compound Name2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane
PubChem CID174145253
Molecular FormulaC33H66O2S4
Molecular Weight623.16 g/mol
Exact Mass622.39
IUPAC Name2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane
SMILESCCCCSCCSCCCCCCCCC1(CCCCCCCCSCCSCCCC)OCC(CC)O1
InChIInChI=1S/C33H66O2S4/c1-4-7-23-36-27-29-38-25-19-15-11-9-13-17-21-33(34-31-32(6-3)35-33)22-18-14-10-12-16-20-26-39-30-28-37-24-8-5-2/h32H,4-31H2,1-3H3
InChIKeyKXJLBBQJQRKJKS-UHFFFAOYSA-N
XLogP11.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.16
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane?
The IUPAC name of 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane (CID 174145253) is 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane.
What is the SMILES notation for 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane?
The canonical SMILES for 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane is CCCCSCCSCCCCCCCCC1(CCCCCCCCSCCSCCCC)OCC(CC)O1.
What is the InChIKey of 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane?
The InChIKey is KXJLBBQJQRKJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2S4/c1-4-7-23-36-27-29-38-25-19-15-11-9-13-17-21-33(34-31-32(6-3)35-33)22-18-14-10-12-16-20-26-39-30-28-37-24-8-5-2/h32H,4-31H2,1-3H3.
What are the key properties of 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane?
2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane has a molecular weight of 623.16 g/mol, XLogP of 11.50, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-ethyl-1,3-dioxolane is sourced from PubChem (CID 174145253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).