ethyl 14-sulfanylhexadecanoate

C18H36O2S — CID 91072671

IUPACethyl 14-sulfanylhexadecanoate
SMILESCCOC(=O)CCCCCCCCCCCCC(S)CC
InChIInChI=1S/C18H36O2S/c1-3-17(21)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-4-2/h17,21H,3-16H2,1-2H3
InChIKeyLVTXMZKGCKLZNW-UHFFFAOYSA-N
MW316.55 g/mol
LogP5.94
Rot. Bonds15

About ethyl 14-sulfanylhexadecanoate

ethyl 14-sulfanylhexadecanoate (PubChem CID 91072671) has the molecular formula C18H36O2S and a molecular weight of 316.55 g/mol. Its IUPAC name is ethyl 14-sulfanylhexadecanoate.

Molecular Properties

Compound Nameethyl 14-sulfanylhexadecanoate
PubChem CID91072671
Molecular FormulaC18H36O2S
Molecular Weight316.55 g/mol
Exact Mass316.24
IUPAC Nameethyl 14-sulfanylhexadecanoate
SMILESCCOC(=O)CCCCCCCCCCCCC(S)CC
InChIInChI=1S/C18H36O2S/c1-3-17(21)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-4-2/h17,21H,3-16H2,1-2H3
InChIKeyLVTXMZKGCKLZNW-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

diethyl icosanedioate
CID 5058538
ethyl 17-methyloctadecanoate
CID 122524767
diethyl hexanedioate
CID 160747628
ethyl 8,8-dichlorooctanoate
CID 141168236
9-sulfanylundecan-3-one
CID 91415833
ethyl 6-pentylpentadecanoate
CID 86165388
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
diethyl 4-methylhexadecanedioate
CID 87116556
ethyl 3-sulfanyldecanoate
CID 54128261
diethyl 4-methylpentadecanedioate
CID 87116582
sodium;diethyl decanedioate;hydride
CID 173076435

Frequently Asked Questions

What is the IUPAC name of ethyl 14-sulfanylhexadecanoate?
The IUPAC name of ethyl 14-sulfanylhexadecanoate (CID 91072671) is ethyl 14-sulfanylhexadecanoate.
What is the SMILES notation for ethyl 14-sulfanylhexadecanoate?
The canonical SMILES for ethyl 14-sulfanylhexadecanoate is CCOC(=O)CCCCCCCCCCCCC(S)CC.
What is the InChIKey of ethyl 14-sulfanylhexadecanoate?
The InChIKey is LVTXMZKGCKLZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2S/c1-3-17(21)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-4-2/h17,21H,3-16H2,1-2H3.
What are the key properties of ethyl 14-sulfanylhexadecanoate?
ethyl 14-sulfanylhexadecanoate has a molecular weight of 316.55 g/mol, XLogP of 5.94, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 14-sulfanylhexadecanoate is sourced from PubChem (CID 91072671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).