2-tetradecylsulfanylethyl butanoate

C20H40O2S — CID 167110320

IUPAC2-tetradecylsulfanylethyl butanoate
SMILESCCCCCCCCCCCCCCSCCOC(=O)CCC
InChIInChI=1S/C20H40O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-23-19-17-22-20(21)16-4-2/h3-19H2,1-2H3
InChIKeyMKTYOPYLGBAPEH-UHFFFAOYSA-N
MW344.61 g/mol
LogP6.76
Rot. Bonds18

About 2-tetradecylsulfanylethyl butanoate

2-tetradecylsulfanylethyl butanoate (PubChem CID 167110320) has the molecular formula C20H40O2S and a molecular weight of 344.61 g/mol. Its IUPAC name is 2-tetradecylsulfanylethyl butanoate.

Molecular Properties

Compound Name2-tetradecylsulfanylethyl butanoate
PubChem CID167110320
Molecular FormulaC20H40O2S
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Name2-tetradecylsulfanylethyl butanoate
SMILESCCCCCCCCCCCCCCSCCOC(=O)CCC
InChIInChI=1S/C20H40O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-23-19-17-22-20(21)16-4-2/h3-19H2,1-2H3
InChIKeyMKTYOPYLGBAPEH-UHFFFAOYSA-N
XLogP6.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 56.76
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

butyl 3-decylsulfanylpropanoate
CID 170856947
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
pentadecyl butanoate
CID 560582
2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
CID 58939640
CID 173301944
CID 173301944
CID 173397805
CID 173397805
butane;dodecyl butanoate
CID 91569021
pentyl butanoate
CID 10890
4-butanoyloxybutyl heptanoate
CID 176849500
[3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate
CID 57002972
CID 161369205
CID 161369205
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979

Frequently Asked Questions

What is the IUPAC name of 2-tetradecylsulfanylethyl butanoate?
The IUPAC name of 2-tetradecylsulfanylethyl butanoate (CID 167110320) is 2-tetradecylsulfanylethyl butanoate.
What is the SMILES notation for 2-tetradecylsulfanylethyl butanoate?
The canonical SMILES for 2-tetradecylsulfanylethyl butanoate is CCCCCCCCCCCCCCSCCOC(=O)CCC.
What is the InChIKey of 2-tetradecylsulfanylethyl butanoate?
The InChIKey is MKTYOPYLGBAPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-23-19-17-22-20(21)16-4-2/h3-19H2,1-2H3.
What are the key properties of 2-tetradecylsulfanylethyl butanoate?
2-tetradecylsulfanylethyl butanoate has a molecular weight of 344.61 g/mol, XLogP of 6.76, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecylsulfanylethyl butanoate is sourced from PubChem (CID 167110320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).