ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate

C19H34O4S — CID 18595121

IUPACethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate
SMILESCCCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)OCC
InChIInChI=1S/C19H34O4S/c1-3-7-16(20)11-9-15-10-12-18(21)17(15)8-5-6-13-24-14-19(22)23-4-2/h15-17,20H,3-14H2,1-2H3/t15-,16?,17+/m0/s1
InChIKeyLURYSFNYEYENRO-RPCGPGEBSA-N
MW358.54 g/mol
LogP3.99
Rot. Bonds13

About ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate

ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate (PubChem CID 18595121) has the molecular formula C19H34O4S and a molecular weight of 358.54 g/mol. Its IUPAC name is ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate
PubChem CID18595121
Molecular FormulaC19H34O4S
Molecular Weight358.54 g/mol
Exact Mass358.22
IUPAC Nameethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate
SMILESCCCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)OCC
InChIInChI=1S/C19H34O4S/c1-3-7-16(20)11-9-15-10-12-18(21)17(15)8-5-6-13-24-14-19(22)23-4-2/h15-17,20H,3-14H2,1-2H3/t15-,16?,17+/m0/s1
InChIKeyLURYSFNYEYENRO-RPCGPGEBSA-N
XLogP3.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate?
The IUPAC name of ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate (CID 18595121) is ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate is CCCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)OCC.
What is the InChIKey of ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate?
The InChIKey is LURYSFNYEYENRO-RPCGPGEBSA-N. The full InChI is InChI=1S/C19H34O4S/c1-3-7-16(20)11-9-15-10-12-18(21)17(15)8-5-6-13-24-14-19(22)23-4-2/h15-17,20H,3-14H2,1-2H3/t15-,16?,17+/m0/s1.
What are the key properties of ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate?
ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate has a molecular weight of 358.54 g/mol, XLogP of 3.99, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate is sourced from PubChem (CID 18595121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).