11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate

C20H29ClO2S — CID 169195857

IUPAC11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClO2S/c1-2-20(22)23-16-10-8-6-4-3-5-7-9-11-17-24-19-14-12-18(21)13-15-19/h2,12-15H,1,3-11,16-17H2
InChIKeyPAFCZJUEEYZFHV-UHFFFAOYSA-N
MW368.97 g/mol
LogP6.67
Rot. Bonds14

About 11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate

11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate (PubChem CID 169195857) has the molecular formula C20H29ClO2S and a molecular weight of 368.97 g/mol. Its IUPAC name is 11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate.

Molecular Properties

Compound Name11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate
PubChem CID169195857
Molecular FormulaC20H29ClO2S
Molecular Weight368.97 g/mol
Exact Mass368.16
IUPAC Name11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClO2S/c1-2-20(22)23-16-10-8-6-4-3-5-7-9-11-17-24-19-14-12-18(21)13-15-19/h2,12-15H,1,3-11,16-17H2
InChIKeyPAFCZJUEEYZFHV-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.97
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
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
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate
CID 90919294
1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
10-thiocyanatodecyl prop-2-enoate
CID 15153835
1-chloro-4-(5-chloropentylsulfanyl)benzene
CID 43348477
4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate
CID 167346167
[4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate
CID 166069257
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004

Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate?
The IUPAC name of 11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate (CID 169195857) is 11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate.
What is the SMILES notation for 11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate?
The canonical SMILES for 11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCSc1ccc(Cl)cc1.
What is the InChIKey of 11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate?
The InChIKey is PAFCZJUEEYZFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO2S/c1-2-20(22)23-16-10-8-6-4-3-5-7-9-11-17-24-19-14-12-18(21)13-15-19/h2,12-15H,1,3-11,16-17H2.
What are the key properties of 11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate?
11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate has a molecular weight of 368.97 g/mol, XLogP of 6.67, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate is sourced from PubChem (CID 169195857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).