(Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid

C17H24O3S — CID 134100046

IUPAC(Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid
SMILESCCCCCOc1ccc(CCCS/C=C\C(=O)O)cc1
InChIInChI=1S/C17H24O3S/c1-2-3-4-12-20-16-9-7-15(8-10-16)6-5-13-21-14-11-17(18)19/h7-11,14H,2-6,12-13H2,1H3,(H,18,19)/b14-11-
InChIKeyIJKKCLHFPKNUKX-KAMYIIQDSA-N
MW308.44 g/mol
LogP4.52
Rot. Bonds11

About (Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid

(Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid (PubChem CID 134100046) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is (Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid
PubChem CID134100046
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name(Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid
SMILESCCCCCOc1ccc(CCCS/C=C\C(=O)O)cc1
InChIInChI=1S/C17H24O3S/c1-2-3-4-12-20-16-9-7-15(8-10-16)6-5-13-21-14-11-17(18)19/h7-11,14H,2-6,12-13H2,1H3,(H,18,19)/b14-11-
InChIKeyIJKKCLHFPKNUKX-KAMYIIQDSA-N
XLogP4.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
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

7-(4-hexylphenoxy)heptanoic acid
CID 54502336
1-hexoxy-4-pentylbenzene
CID 54277450
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
3-(4-pentoxyphenyl)propyl thiocyanate
CID 112718650
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
6-(4-butylphenoxy)hexan-2-one
CID 115492852
1-nonoxy-4-propylbenzene
CID 118632119
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
2-(4-octylphenoxy)propanoic acid
CID 158773320
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid (CID 134100046) is (Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid is CCCCCOc1ccc(CCCS/C=C\C(=O)O)cc1.
What is the InChIKey of (Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid?
The InChIKey is IJKKCLHFPKNUKX-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H24O3S/c1-2-3-4-12-20-16-9-7-15(8-10-16)6-5-13-21-14-11-17(18)19/h7-11,14H,2-6,12-13H2,1H3,(H,18,19)/b14-11-.
What are the key properties of (Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid?
(Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid has a molecular weight of 308.44 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(4-pentoxyphenyl)propylsulfanyl]prop-2-enoic acid is sourced from PubChem (CID 134100046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).