tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate

C11H20O3S — CID 126677609

IUPACtert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate
SMILESCC(C)(C)OC(=O)CC(O)/C=C/CCS
InChIInChI=1S/C11H20O3S/c1-11(2,3)14-10(13)8-9(12)6-4-5-7-15/h4,6,9,12,15H,5,7-8H2,1-3H3/b6-4+
InChIKeyZWEFHVJMRIHQLS-GQCTYLIASA-N
MW232.34 g/mol
LogP1.96
Rot. Bonds5

About tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate

tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate (PubChem CID 126677609) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate
PubChem CID126677609
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Nametert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate
SMILESCC(C)(C)OC(=O)CC(O)/C=C/CCS
InChIInChI=1S/C11H20O3S/c1-11(2,3)14-10(13)8-9(12)6-4-5-7-15/h4,6,9,12,15H,5,7-8H2,1-3H3/b6-4+
InChIKeyZWEFHVJMRIHQLS-GQCTYLIASA-N
XLogP1.96
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 154375895
tert-butyl (3S)-3-hydroxy-6-oxohexanoate
CID 166706842
3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid
CID 154945274
tert-butyl (Z)-8-methylnon-6-enoate
CID 133055756
tert-butyl hex-4-enoate
CID 86102608
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate
CID 144970267
tert-butyl (3R)-3-aminohex-4-enoate
CID 2733827
tert-butyl 6-amino-3,5-dihydroxyhexanoate
CID 87112903
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate?
The IUPAC name of tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate (CID 126677609) is tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate.
What is the SMILES notation for tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate?
The canonical SMILES for tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate is CC(C)(C)OC(=O)CC(O)/C=C/CCS.
What is the InChIKey of tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate?
The InChIKey is ZWEFHVJMRIHQLS-GQCTYLIASA-N. The full InChI is InChI=1S/C11H20O3S/c1-11(2,3)14-10(13)8-9(12)6-4-5-7-15/h4,6,9,12,15H,5,7-8H2,1-3H3/b6-4+.
What are the key properties of tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate?
tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate has a molecular weight of 232.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate is sourced from PubChem (CID 126677609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).