2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane

C36H70O2S — CID 54333232

IUPAC2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane
SMILESCC(C)CCCC(CCCCCCCC1CCCO1)SC(CCCCCCCC1CCCO1)CCCC(C)C
InChIInChI=1S/C36H70O2S/c1-31(2)19-15-27-35(25-13-9-5-7-11-21-33-23-17-29-37-33)39-36(28-16-20-32(3)4)26-14-10-6-8-12-22-34-24-18-30-38-34/h31-36H,5-30H2,1-4H3
InChIKeySZUKOFSECZGSCV-UHFFFAOYSA-N
MW567.02 g/mol
LogP11.93
Rot. Bonds26

About 2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane

2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane (PubChem CID 54333232) has the molecular formula C36H70O2S and a molecular weight of 567.02 g/mol. Its IUPAC name is 2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane.

Molecular Properties

Compound Name2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane
PubChem CID54333232
Molecular FormulaC36H70O2S
Molecular Weight567.02 g/mol
Exact Mass566.51
IUPAC Name2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane
SMILESCC(C)CCCC(CCCCCCCC1CCCO1)SC(CCCCCCCC1CCCO1)CCCC(C)C
InChIInChI=1S/C36H70O2S/c1-31(2)19-15-27-35(25-13-9-5-7-11-21-33-23-17-29-37-33)39-36(28-16-20-32(3)4)26-14-10-6-8-12-22-34-24-18-30-38-34/h31-36H,5-30H2,1-4H3
InChIKeySZUKOFSECZGSCV-UHFFFAOYSA-N
XLogP11.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.02
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane?
The IUPAC name of 2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane (CID 54333232) is 2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane.
What is the SMILES notation for 2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane?
The canonical SMILES for 2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane is CC(C)CCCC(CCCCCCCC1CCCO1)SC(CCCCCCCC1CCCO1)CCCC(C)C.
What is the InChIKey of 2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane?
The InChIKey is SZUKOFSECZGSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O2S/c1-31(2)19-15-27-35(25-13-9-5-7-11-21-33-23-17-29-37-33)39-36(28-16-20-32(3)4)26-14-10-6-8-12-22-34-24-18-30-38-34/h31-36H,5-30H2,1-4H3.
What are the key properties of 2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane?
2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane has a molecular weight of 567.02 g/mol, XLogP of 11.93, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-methyl-8-[2-methyl-13-(oxolan-2-yl)tridecan-6-yl]sulfanyltridecyl]oxolane is sourced from PubChem (CID 54333232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).