ethyl 2-propyl-5-sulfanylidenehexanoate

C11H20O2S — CID 174809419

IUPACethyl 2-propyl-5-sulfanylidenehexanoate
SMILESCCCC(CCC(C)=S)C(=O)OCC
InChIInChI=1S/C11H20O2S/c1-4-6-10(8-7-9(3)14)11(12)13-5-2/h10H,4-8H2,1-3H3
InChIKeyGBRKATKEWQSSPI-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.14
Rot. Bonds7

About ethyl 2-propyl-5-sulfanylidenehexanoate

ethyl 2-propyl-5-sulfanylidenehexanoate (PubChem CID 174809419) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is ethyl 2-propyl-5-sulfanylidenehexanoate.

Molecular Properties

Compound Nameethyl 2-propyl-5-sulfanylidenehexanoate
PubChem CID174809419
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nameethyl 2-propyl-5-sulfanylidenehexanoate
SMILESCCCC(CCC(C)=S)C(=O)OCC
InChIInChI=1S/C11H20O2S/c1-4-6-10(8-7-9(3)14)11(12)13-5-2/h10H,4-8H2,1-3H3
InChIKeyGBRKATKEWQSSPI-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethene;ethyl 2-propylpentanoate
CID 160741230
ethyl 2-propyloct-5-enoate
CID 140550038
ethyl 2-(ethoxymethyl)pentanoate
CID 140987301
ethyl 2-(methoxymethyl)pentanoate
CID 141084723
2-propylpentanoyl 2-propylpentanoate
CID 10923624
cyanomethyl 2-propylpentanoate
CID 140799201
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764
dibutyl 2-propylpentanedioate
CID 175323703
silyl 2-propylpentanoate
CID 123713518
diethyl 4-acetylheptanedioate
CID 15669145
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425

Frequently Asked Questions

What is the IUPAC name of ethyl 2-propyl-5-sulfanylidenehexanoate?
The IUPAC name of ethyl 2-propyl-5-sulfanylidenehexanoate (CID 174809419) is ethyl 2-propyl-5-sulfanylidenehexanoate.
What is the SMILES notation for ethyl 2-propyl-5-sulfanylidenehexanoate?
The canonical SMILES for ethyl 2-propyl-5-sulfanylidenehexanoate is CCCC(CCC(C)=S)C(=O)OCC.
What is the InChIKey of ethyl 2-propyl-5-sulfanylidenehexanoate?
The InChIKey is GBRKATKEWQSSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-4-6-10(8-7-9(3)14)11(12)13-5-2/h10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-propyl-5-sulfanylidenehexanoate?
ethyl 2-propyl-5-sulfanylidenehexanoate has a molecular weight of 216.35 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propyl-5-sulfanylidenehexanoate is sourced from PubChem (CID 174809419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).