1-sulfanylethyl but-2-enoate

C6H10O2S — CID 173263515

IUPAC1-sulfanylethyl but-2-enoate
SMILESCC=CC(=O)OC(C)S
InChIInChI=1S/C6H10O2S/c1-3-4-6(7)8-5(2)9/h3-5,9H,1-2H3
InChIKeyBKPATNLYICUQPW-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.38
Rot. Bonds2

About 1-sulfanylethyl but-2-enoate

1-sulfanylethyl but-2-enoate (PubChem CID 173263515) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 1-sulfanylethyl but-2-enoate.

Molecular Properties

Compound Name1-sulfanylethyl but-2-enoate
PubChem CID173263515
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name1-sulfanylethyl but-2-enoate
SMILESCC=CC(=O)OC(C)S
InChIInChI=1S/C6H10O2S/c1-3-4-6(7)8-5(2)9/h3-5,9H,1-2H3
InChIKeyBKPATNLYICUQPW-UHFFFAOYSA-N
XLogP1.38
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
[(E)-pent-3-en-2-yl] (E)-but-2-enoate
CID 14910863
3-methylpentan-2-yl but-2-enoate
CID 86762558
1,1,1-trifluoropropan-2-yl but-2-enoate
CID 174544413
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
1-(2-methylprop-2-enoyloxy)ethyl but-2-enoate
CID 173400140
1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid
CID 140981777
3,3-dimethylhexan-2-yl (E)-but-2-enoate
CID 129033524
1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide
CID 141499150
3-methylbutyl (Z)-but-2-enoate
CID 93481892
methyl but-2-enoate;hydrochloride
CID 174681562
[3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate
CID 57061220

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylethyl but-2-enoate?
The IUPAC name of 1-sulfanylethyl but-2-enoate (CID 173263515) is 1-sulfanylethyl but-2-enoate.
What is the SMILES notation for 1-sulfanylethyl but-2-enoate?
The canonical SMILES for 1-sulfanylethyl but-2-enoate is CC=CC(=O)OC(C)S.
What is the InChIKey of 1-sulfanylethyl but-2-enoate?
The InChIKey is BKPATNLYICUQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-3-4-6(7)8-5(2)9/h3-5,9H,1-2H3.
What are the key properties of 1-sulfanylethyl but-2-enoate?
1-sulfanylethyl but-2-enoate has a molecular weight of 146.21 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylethyl but-2-enoate is sourced from PubChem (CID 173263515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).