2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane

C44H70O2S — CID 70456874

IUPAC2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane
SMILESc1ccc(CC(CCCCCCCCCCSCCCCCCCCCCC(Cc2ccccc2)C2CCCO2)C2CCCO2)cc1
InChIInChI=1S/C44H70O2S/c1(5-9-19-29-41(43-31-23-33-45-43)37-39-25-15-13-16-26-39)3-7-11-21-35-47-36-22-12-8-4-2-6-10-20-30-42(44-32-24-34-46-44)38-40-27-17-14-18-28-40/h13-18,25-28,41-44H,1-12,19-24,29-38H2
InChIKeyORTIKMIMAMBPGI-UHFFFAOYSA-N
MW663.11 g/mol
LogP12.82
Rot. Bonds28

About 2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane

2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane (PubChem CID 70456874) has the molecular formula C44H70O2S and a molecular weight of 663.11 g/mol. Its IUPAC name is 2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane.

Molecular Properties

Compound Name2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane
PubChem CID70456874
Molecular FormulaC44H70O2S
Molecular Weight663.11 g/mol
Exact Mass662.51
IUPAC Name2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane
SMILESc1ccc(CC(CCCCCCCCCCSCCCCCCCCCCC(Cc2ccccc2)C2CCCO2)C2CCCO2)cc1
InChIInChI=1S/C44H70O2S/c1(5-9-19-29-41(43-31-23-33-45-43)37-39-25-15-13-16-26-39)3-7-11-21-35-47-36-22-12-8-4-2-6-10-20-30-42(44-32-24-34-46-44)38-40-27-17-14-18-28-40/h13-18,25-28,41-44H,1-12,19-24,29-38H2
InChIKeyORTIKMIMAMBPGI-UHFFFAOYSA-N
XLogP12.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.11
LogP ≤ 512.82
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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Related Compounds

2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane
CID 70457107
1-(oxolan-2-yl)-2-phenylethanol
CID 65331018
2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane
CID 70457006
2-[15-(1-cyclopropyl-2-phenylethyl)sulfanylpentadecyl]oxolane
CID 70456287
(2R)-2-[(1R)-1-iodo-4-phenylbutyl]oxolane
CID 11461659
N-[(1R)-1-[(2S)-oxolan-2-yl]-2-phenylethyl]propan-2-amine
CID 125486098
N-[(1S)-1-[(2S)-oxolan-2-yl]-2-phenylethyl]cyclopropanamine
CID 125485962
(2R)-2-(1-bromo-3-phenylpropyl)oxolane
CID 139247608
N-[1-(oxolan-2-yl)-2-phenylethyl]propan-1-amine
CID 61065088
(2R)-2-amino-N-[1-(oxolan-2-yl)ethyl]-3-phenylpropanamide
CID 78985428
2-[chloro(phenyl)methyl]oxolane
CID 11084790
(2S)-2-[(1S)-1-phenylethyl]oxolane
CID 118374007

Frequently Asked Questions

What is the IUPAC name of 2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane?
The IUPAC name of 2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane (CID 70456874) is 2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane.
What is the SMILES notation for 2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane?
The canonical SMILES for 2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane is c1ccc(CC(CCCCCCCCCCSCCCCCCCCCCC(Cc2ccccc2)C2CCCO2)C2CCCO2)cc1.
What is the InChIKey of 2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane?
The InChIKey is ORTIKMIMAMBPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O2S/c1(5-9-19-29-41(43-31-23-33-45-43)37-39-25-15-13-16-26-39)3-7-11-21-35-47-36-22-12-8-4-2-6-10-20-30-42(44-32-24-34-46-44)38-40-27-17-14-18-28-40/h13-18,25-28,41-44H,1-12,19-24,29-38H2.
What are the key properties of 2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane?
2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane has a molecular weight of 663.11 g/mol, XLogP of 12.82, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane is sourced from PubChem (CID 70456874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).