7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate

C20H26O4S — CID 167118156

IUPAC7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCS/C1=C/COCOc2ccccc21
InChIInChI=1S/C20H26O4S/c1-2-20(21)23-13-8-4-3-5-9-15-25-19-12-14-22-16-24-18-11-7-6-10-17(18)19/h2,6-7,10-12H,1,3-5,8-9,13-16H2/b19-12+
InChIKeyVKFHMLIMFAHBPK-XDHOZWIPSA-N
MW362.49 g/mol
LogP4.81
Rot. Bonds10

About 7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate

7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate (PubChem CID 167118156) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is 7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate.

Molecular Properties

Compound Name7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate
PubChem CID167118156
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCS/C1=C/COCOc2ccccc21
InChIInChI=1S/C20H26O4S/c1-2-20(21)23-13-8-4-3-5-9-15-25-19-12-14-22-16-24-18-11-7-6-10-17(18)19/h2,6-7,10-12H,1,3-5,8-9,13-16H2/b19-12+
InChIKeyVKFHMLIMFAHBPK-XDHOZWIPSA-N
XLogP4.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate
CID 118222523
11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate
CID 169195857
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate
CID 139929905
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
3-[2-(aminomethyl)phenyl]propyl prop-2-enoate
CID 174579618
butyl prop-2-enoate;1,2-xylene
CID 70409011
10-thiocyanatodecyl prop-2-enoate
CID 15153835
3-(9H-carbazol-1-yl)propyl prop-2-enoate
CID 18766698
5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate
CID 145365774

Frequently Asked Questions

What is the IUPAC name of 7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate?
The IUPAC name of 7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate (CID 167118156) is 7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate.
What is the SMILES notation for 7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate?
The canonical SMILES for 7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate is C=CC(=O)OCCCCCCCS/C1=C/COCOc2ccccc21.
What is the InChIKey of 7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate?
The InChIKey is VKFHMLIMFAHBPK-XDHOZWIPSA-N. The full InChI is InChI=1S/C20H26O4S/c1-2-20(21)23-13-8-4-3-5-9-15-25-19-12-14-22-16-24-18-11-7-6-10-17(18)19/h2,6-7,10-12H,1,3-5,8-9,13-16H2/b19-12+.
What are the key properties of 7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate?
7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate has a molecular weight of 362.49 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(5E)-4H-1,3-benzodioxocin-6-yl]sulfanyl]heptyl prop-2-enoate is sourced from PubChem (CID 167118156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).