2-sulfanylethyl pent-3-ynoate

C7H10O2S — CID 177284883

IUPAC2-sulfanylethyl pent-3-ynoate
SMILESCC#CCC(=O)OCCS
InChIInChI=1S/C7H10O2S/c1-2-3-4-7(8)9-5-6-10/h10H,4-6H2,1H3
InChIKeyNAFILZYJMSZEMZ-UHFFFAOYSA-N
MW158.22 g/mol
LogP0.87
Rot. Bonds3

About 2-sulfanylethyl pent-3-ynoate

2-sulfanylethyl pent-3-ynoate (PubChem CID 177284883) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 2-sulfanylethyl pent-3-ynoate.

Molecular Properties

Compound Name2-sulfanylethyl pent-3-ynoate
PubChem CID177284883
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name2-sulfanylethyl pent-3-ynoate
SMILESCC#CCC(=O)OCCS
InChIInChI=1S/C7H10O2S/c1-2-3-4-7(8)9-5-6-10/h10H,4-6H2,1H3
InChIKeyNAFILZYJMSZEMZ-UHFFFAOYSA-N
XLogP0.87
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutyl hex-3-ynedioate
CID 87458228
pent-3-ynyl propanoate
CID 131155733
bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate
CID 20751692
2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate
CID 19891100
2-sulfanylethyl 8-sulfanyloctanoate
CID 54035312
dinonyl octa-3,5-diynedioate
CID 71342855
butyl 4-iodobut-3-ynoate
CID 175007335
hept-5-ynyl 2-aminoacetate
CID 118488806
ethyl 2-(2-sulfanylethoxy)acetate
CID 174809512
diethyl octa-3,5-diynedioate
CID 87382597
CID 173449711
CID 173449711
methyl-λ2-stannane;tris(2-sulfanylethyl nonanoate)
CID 173443930

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl pent-3-ynoate?
The IUPAC name of 2-sulfanylethyl pent-3-ynoate (CID 177284883) is 2-sulfanylethyl pent-3-ynoate.
What is the SMILES notation for 2-sulfanylethyl pent-3-ynoate?
The canonical SMILES for 2-sulfanylethyl pent-3-ynoate is CC#CCC(=O)OCCS.
What is the InChIKey of 2-sulfanylethyl pent-3-ynoate?
The InChIKey is NAFILZYJMSZEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-2-3-4-7(8)9-5-6-10/h10H,4-6H2,1H3.
What are the key properties of 2-sulfanylethyl pent-3-ynoate?
2-sulfanylethyl pent-3-ynoate has a molecular weight of 158.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl pent-3-ynoate is sourced from PubChem (CID 177284883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).