2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol

C33H66O3S4 — CID 166138278

IUPAC2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
SMILESCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCC)OCC(CCO)O1
InChIInChI=1S/C33H66O3S4/c1-3-5-17-25-37-30-39-27-19-13-9-7-11-15-22-33(35-29-32(36-33)21-24-34)23-16-12-8-10-14-20-28-40-31-38-26-18-6-4-2/h32,34H,3-31H2,1-2H3
InChIKeyOVNZMBCNZTYRHK-UHFFFAOYSA-N
MW639.16 g/mol
LogP11.17
Rot. Bonds32

About 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol

2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol (PubChem CID 166138278) has the molecular formula C33H66O3S4 and a molecular weight of 639.16 g/mol. Its IUPAC name is 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
PubChem CID166138278
Molecular FormulaC33H66O3S4
Molecular Weight639.16 g/mol
Exact Mass638.39
IUPAC Name2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
SMILESCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCC)OCC(CCO)O1
InChIInChI=1S/C33H66O3S4/c1-3-5-17-25-37-30-39-27-19-13-9-7-11-15-22-33(35-29-32(36-33)21-24-34)23-16-12-8-10-14-20-28-40-31-38-26-18-6-4-2/h32,34H,3-31H2,1-2H3
InChIKeyOVNZMBCNZTYRHK-UHFFFAOYSA-N
XLogP11.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.16
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol (CID 166138278) is 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol is CCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCC)OCC(CCO)O1.
What is the InChIKey of 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol?
The InChIKey is OVNZMBCNZTYRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O3S4/c1-3-5-17-25-37-30-39-27-19-13-9-7-11-15-22-33(35-29-32(36-33)21-24-34)23-16-12-8-10-14-20-28-40-31-38-26-18-6-4-2/h32,34H,3-31H2,1-2H3.
What are the key properties of 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol?
2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol has a molecular weight of 639.16 g/mol, XLogP of 11.17, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 166138278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).