2-(octacosoxymethyl)thiolane

C33H66OS — CID 11605929

IUPAC2-(octacosoxymethyl)thiolane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCC1CCCS1
InChIInChI=1S/C33H66OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-34-32-33-29-28-31-35-33/h33H,2-32H2,1H3
InChIKeyKBPXXUBKHGXVPH-UHFFFAOYSA-N
MW510.96 g/mol
LogP12.06
Rot. Bonds29

About 2-(octacosoxymethyl)thiolane

2-(octacosoxymethyl)thiolane (PubChem CID 11605929) has the molecular formula C33H66OS and a molecular weight of 510.96 g/mol. Its IUPAC name is 2-(octacosoxymethyl)thiolane.

Molecular Properties

Compound Name2-(octacosoxymethyl)thiolane
PubChem CID11605929
Molecular FormulaC33H66OS
Molecular Weight510.96 g/mol
Exact Mass510.48
IUPAC Name2-(octacosoxymethyl)thiolane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCC1CCCS1
InChIInChI=1S/C33H66OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-34-32-33-29-28-31-35-33/h33H,2-32H2,1H3
InChIKeyKBPXXUBKHGXVPH-UHFFFAOYSA-N
XLogP12.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.96
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(octacosoxymethyl)thiolane?
The IUPAC name of 2-(octacosoxymethyl)thiolane (CID 11605929) is 2-(octacosoxymethyl)thiolane.
What is the SMILES notation for 2-(octacosoxymethyl)thiolane?
The canonical SMILES for 2-(octacosoxymethyl)thiolane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCOCC1CCCS1.
What is the InChIKey of 2-(octacosoxymethyl)thiolane?
The InChIKey is KBPXXUBKHGXVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-34-32-33-29-28-31-35-33/h33H,2-32H2,1H3.
What are the key properties of 2-(octacosoxymethyl)thiolane?
2-(octacosoxymethyl)thiolane has a molecular weight of 510.96 g/mol, XLogP of 12.06, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octacosoxymethyl)thiolane is sourced from PubChem (CID 11605929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).