5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one

C20H38O2S2 — CID 91721374

IUPAC5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one
SMILESCCCCCCCCC(SC)C(CCCCC1CCC(=O)O1)SC
InChIInChI=1S/C20H38O2S2/c1-4-5-6-7-8-9-13-18(23-2)19(24-3)14-11-10-12-17-15-16-20(21)22-17/h17-19H,4-16H2,1-3H3
InChIKeyIGEFIIOHOBFDHZ-UHFFFAOYSA-N
MW374.66 g/mol
LogP6.47
Rot. Bonds15

About 5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one

5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one (PubChem CID 91721374) has the molecular formula C20H38O2S2 and a molecular weight of 374.66 g/mol. Its IUPAC name is 5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one.

Molecular Properties

Compound Name5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one
PubChem CID91721374
Molecular FormulaC20H38O2S2
Molecular Weight374.66 g/mol
Exact Mass374.23
IUPAC Name5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one
SMILESCCCCCCCCC(SC)C(CCCCC1CCC(=O)O1)SC
InChIInChI=1S/C20H38O2S2/c1-4-5-6-7-8-9-13-18(23-2)19(24-3)14-11-10-12-17-15-16-20(21)22-17/h17-19H,4-16H2,1-3H3
InChIKeyIGEFIIOHOBFDHZ-UHFFFAOYSA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one?
The IUPAC name of 5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one (CID 91721374) is 5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one.
What is the SMILES notation for 5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one?
The canonical SMILES for 5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one is CCCCCCCCC(SC)C(CCCCC1CCC(=O)O1)SC.
What is the InChIKey of 5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one?
The InChIKey is IGEFIIOHOBFDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2S2/c1-4-5-6-7-8-9-13-18(23-2)19(24-3)14-11-10-12-17-15-16-20(21)22-17/h17-19H,4-16H2,1-3H3.
What are the key properties of 5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one?
5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one has a molecular weight of 374.66 g/mol, XLogP of 6.47, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5,6-bis(methylsulfanyl)tetradecyl]oxolan-2-one is sourced from PubChem (CID 91721374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).