[(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate

C13H24O2S — CID 87907666

IUPAC[(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate
SMILESCCC/C=C/COC(=O)CC(S)C(C)CC
InChIInChI=1S/C13H24O2S/c1-4-6-7-8-9-15-13(14)10-12(16)11(3)5-2/h7-8,11-12,16H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyHLYIBDSNTWPLGV-BQYQJAHWSA-N
MW244.40 g/mol
LogP3.62
Rot. Bonds8

About [(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate

[(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate (PubChem CID 87907666) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is [(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate.

Molecular Properties

Compound Name[(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate
PubChem CID87907666
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name[(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate
SMILESCCC/C=C/COC(=O)CC(S)C(C)CC
InChIInChI=1S/C13H24O2S/c1-4-6-7-8-9-15-13(14)10-12(16)11(3)5-2/h7-8,11-12,16H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyHLYIBDSNTWPLGV-BQYQJAHWSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis[(Z)-hex-2-enyl] butanedioate
CID 91701123
hex-2-enyl 2-methylbutanoate
CID 527116
bis[(E)-hex-2-enyl] pentanedioate
CID 91707138
[(Z)-oct-2-enyl] 3-methylbutanoate
CID 164813997
hex-2-enyl hex-3-enoate
CID 71346528
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
[(E)-hex-2-enyl] (E)-4-methylhex-2-enoate
CID 88837158
bis[(Z)-hex-2-enyl] (E)-but-2-enedioate
CID 24805711
[(Z)-oct-4-enyl] 3-methylbutanoate
CID 5352818
bis(nona-2,6-dienyl) butanedioate
CID 172814579
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91736587

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate?
The IUPAC name of [(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate (CID 87907666) is [(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate.
What is the SMILES notation for [(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate?
The canonical SMILES for [(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate is CCC/C=C/COC(=O)CC(S)C(C)CC.
What is the InChIKey of [(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate?
The InChIKey is HLYIBDSNTWPLGV-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H24O2S/c1-4-6-7-8-9-15-13(14)10-12(16)11(3)5-2/h7-8,11-12,16H,4-6,9-10H2,1-3H3/b8-7+.
What are the key properties of [(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate?
[(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate has a molecular weight of 244.40 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate is sourced from PubChem (CID 87907666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).