methyl 13,14-bis(methylsulfanyl)octadecanoate

C21H42O2S2 — CID 14513465

IUPACmethyl 13,14-bis(methylsulfanyl)octadecanoate
SMILESCCCCC(SC)C(CCCCCCCCCCCC(=O)OC)SC
InChIInChI=1S/C21H42O2S2/c1-5-6-16-19(24-3)20(25-4)17-14-12-10-8-7-9-11-13-15-18-21(22)23-2/h19-20H,5-18H2,1-4H3
InChIKeyXJPWTCQOTWXOQZ-UHFFFAOYSA-N
MW390.70 g/mol
LogP7.10
Rot. Bonds18

About methyl 13,14-bis(methylsulfanyl)octadecanoate

methyl 13,14-bis(methylsulfanyl)octadecanoate (PubChem CID 14513465) has the molecular formula C21H42O2S2 and a molecular weight of 390.70 g/mol. Its IUPAC name is methyl 13,14-bis(methylsulfanyl)octadecanoate.

Molecular Properties

Compound Namemethyl 13,14-bis(methylsulfanyl)octadecanoate
PubChem CID14513465
Molecular FormulaC21H42O2S2
Molecular Weight390.70 g/mol
Exact Mass390.26
IUPAC Namemethyl 13,14-bis(methylsulfanyl)octadecanoate
SMILESCCCCC(SC)C(CCCCCCCCCCCC(=O)OC)SC
InChIInChI=1S/C21H42O2S2/c1-5-6-16-19(24-3)20(25-4)17-14-12-10-8-7-9-11-13-15-18-21(22)23-2/h19-20H,5-18H2,1-4H3
InChIKeyXJPWTCQOTWXOQZ-UHFFFAOYSA-N
XLogP7.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 57.10
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 methyl 13,14-bis(methylsulfanyl)octadecanoate?
The IUPAC name of methyl 13,14-bis(methylsulfanyl)octadecanoate (CID 14513465) is methyl 13,14-bis(methylsulfanyl)octadecanoate.
What is the SMILES notation for methyl 13,14-bis(methylsulfanyl)octadecanoate?
The canonical SMILES for methyl 13,14-bis(methylsulfanyl)octadecanoate is CCCCC(SC)C(CCCCCCCCCCCC(=O)OC)SC.
What is the InChIKey of methyl 13,14-bis(methylsulfanyl)octadecanoate?
The InChIKey is XJPWTCQOTWXOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2S2/c1-5-6-16-19(24-3)20(25-4)17-14-12-10-8-7-9-11-13-15-18-21(22)23-2/h19-20H,5-18H2,1-4H3.
What are the key properties of methyl 13,14-bis(methylsulfanyl)octadecanoate?
methyl 13,14-bis(methylsulfanyl)octadecanoate has a molecular weight of 390.70 g/mol, XLogP of 7.10, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13,14-bis(methylsulfanyl)octadecanoate is sourced from PubChem (CID 14513465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).