octadecyl 2-ethoxycarbothioylsulfanylpropanoate

C24H46O3S2 — CID 154612071

IUPACoctadecyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)SC(=S)OCC
InChIInChI=1S/C24H46O3S2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23(25)22(3)29-24(28)26-5-2/h22H,4-21H2,1-3H3
InChIKeyULGPWZDFWABYNN-UHFFFAOYSA-N
MW446.76 g/mol
LogP8.23
Rot. Bonds20

About octadecyl 2-ethoxycarbothioylsulfanylpropanoate

octadecyl 2-ethoxycarbothioylsulfanylpropanoate (PubChem CID 154612071) has the molecular formula C24H46O3S2 and a molecular weight of 446.76 g/mol. Its IUPAC name is octadecyl 2-ethoxycarbothioylsulfanylpropanoate.

Molecular Properties

Compound Nameoctadecyl 2-ethoxycarbothioylsulfanylpropanoate
PubChem CID154612071
Molecular FormulaC24H46O3S2
Molecular Weight446.76 g/mol
Exact Mass446.29
IUPAC Nameoctadecyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)SC(=S)OCC
InChIInChI=1S/C24H46O3S2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23(25)22(3)29-24(28)26-5-2/h22H,4-21H2,1-3H3
InChIKeyULGPWZDFWABYNN-UHFFFAOYSA-N
XLogP8.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612070
tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate
CID 14454729
butyl 2-ethanethioylsulfanylpropanoate
CID 20760685
2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethyl 2-ethoxycarbothioylsulfanylpropanoate
CID 59620828
sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride
CID 173301943
O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate
CID 19006196
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
heptyl 2-ethoxypropanoate
CID 175702782

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-ethoxycarbothioylsulfanylpropanoate?
The IUPAC name of octadecyl 2-ethoxycarbothioylsulfanylpropanoate (CID 154612071) is octadecyl 2-ethoxycarbothioylsulfanylpropanoate.
What is the SMILES notation for octadecyl 2-ethoxycarbothioylsulfanylpropanoate?
The canonical SMILES for octadecyl 2-ethoxycarbothioylsulfanylpropanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)SC(=S)OCC.
What is the InChIKey of octadecyl 2-ethoxycarbothioylsulfanylpropanoate?
The InChIKey is ULGPWZDFWABYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3S2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23(25)22(3)29-24(28)26-5-2/h22H,4-21H2,1-3H3.
What are the key properties of octadecyl 2-ethoxycarbothioylsulfanylpropanoate?
octadecyl 2-ethoxycarbothioylsulfanylpropanoate has a molecular weight of 446.76 g/mol, XLogP of 8.23, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-ethoxycarbothioylsulfanylpropanoate is sourced from PubChem (CID 154612071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).