methyl 9,10-bis(methylsulfanyl)hexadecanoate

C19H38O2S2 — CID 612361

IUPACmethyl 9,10-bis(methylsulfanyl)hexadecanoate
SMILESCCCCCCC(SC)C(CCCCCCCC(=O)OC)SC
InChIInChI=1S/C19H38O2S2/c1-5-6-7-11-14-17(22-3)18(23-4)15-12-9-8-10-13-16-19(20)21-2/h17-18H,5-16H2,1-4H3
InChIKeySBKGAMDATFXIQQ-UHFFFAOYSA-N
MW362.65 g/mol
LogP6.32
Rot. Bonds16

About methyl 9,10-bis(methylsulfanyl)hexadecanoate

methyl 9,10-bis(methylsulfanyl)hexadecanoate (PubChem CID 612361) has the molecular formula C19H38O2S2 and a molecular weight of 362.65 g/mol. Its IUPAC name is methyl 9,10-bis(methylsulfanyl)hexadecanoate.

Molecular Properties

Compound Namemethyl 9,10-bis(methylsulfanyl)hexadecanoate
PubChem CID612361
Molecular FormulaC19H38O2S2
Molecular Weight362.65 g/mol
Exact Mass362.23
IUPAC Namemethyl 9,10-bis(methylsulfanyl)hexadecanoate
SMILESCCCCCCC(SC)C(CCCCCCCC(=O)OC)SC
InChIInChI=1S/C19H38O2S2/c1-5-6-7-11-14-17(22-3)18(23-4)15-12-9-8-10-13-16-19(20)21-2/h17-18H,5-16H2,1-4H3
InChIKeySBKGAMDATFXIQQ-UHFFFAOYSA-N
XLogP6.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 56.32
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 9,10-bis(methylsulfanyl)hexadecanoate?
The IUPAC name of methyl 9,10-bis(methylsulfanyl)hexadecanoate (CID 612361) is methyl 9,10-bis(methylsulfanyl)hexadecanoate.
What is the SMILES notation for methyl 9,10-bis(methylsulfanyl)hexadecanoate?
The canonical SMILES for methyl 9,10-bis(methylsulfanyl)hexadecanoate is CCCCCCC(SC)C(CCCCCCCC(=O)OC)SC.
What is the InChIKey of methyl 9,10-bis(methylsulfanyl)hexadecanoate?
The InChIKey is SBKGAMDATFXIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2S2/c1-5-6-7-11-14-17(22-3)18(23-4)15-12-9-8-10-13-16-19(20)21-2/h17-18H,5-16H2,1-4H3.
What are the key properties of methyl 9,10-bis(methylsulfanyl)hexadecanoate?
methyl 9,10-bis(methylsulfanyl)hexadecanoate has a molecular weight of 362.65 g/mol, XLogP of 6.32, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,10-bis(methylsulfanyl)hexadecanoate is sourced from PubChem (CID 612361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).