5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride

C20H25ClO2S — CID 86235377

IUPAC5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride
SMILESCCCCCCCCOc1ccc(Cc2ccc(C(=O)Cl)s2)cc1
InChIInChI=1S/C20H25ClO2S/c1-2-3-4-5-6-7-14-23-17-10-8-16(9-11-17)15-18-12-13-19(24-18)20(21)22/h8-13H,2-7,14-15H2,1H3
InChIKeyUKEYOHDPSSBLHW-UHFFFAOYSA-N
MW364.94 g/mol
LogP6.46
Rot. Bonds11

About 5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride

5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride (PubChem CID 86235377) has the molecular formula C20H25ClO2S and a molecular weight of 364.94 g/mol. Its IUPAC name is 5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride.

Molecular Properties

Compound Name5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride
PubChem CID86235377
Molecular FormulaC20H25ClO2S
Molecular Weight364.94 g/mol
Exact Mass364.13
IUPAC Name5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride
SMILESCCCCCCCCOc1ccc(Cc2ccc(C(=O)Cl)s2)cc1
InChIInChI=1S/C20H25ClO2S/c1-2-3-4-5-6-7-14-23-17-10-8-16(9-11-17)15-18-12-13-19(24-18)20(21)22/h8-13H,2-7,14-15H2,1H3
InChIKeyUKEYOHDPSSBLHW-UHFFFAOYSA-N
XLogP6.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.94
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride
CID 86235376
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide
CID 4591087
2-(4-pentoxyphenyl)acetate
CID 7009494
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54287264
(4-nonoxyphenyl)methyl carbamate
CID 154021041
1,4-dipentoxybenzene
CID 18314717
4-hexoxy-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 5196825
[4-(4-carbonochloridoylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 139600993

Frequently Asked Questions

What is the IUPAC name of 5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride?
The IUPAC name of 5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride (CID 86235377) is 5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride.
What is the SMILES notation for 5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride?
The canonical SMILES for 5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride is CCCCCCCCOc1ccc(Cc2ccc(C(=O)Cl)s2)cc1.
What is the InChIKey of 5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride?
The InChIKey is UKEYOHDPSSBLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO2S/c1-2-3-4-5-6-7-14-23-17-10-8-16(9-11-17)15-18-12-13-19(24-18)20(21)22/h8-13H,2-7,14-15H2,1H3.
What are the key properties of 5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride?
5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride has a molecular weight of 364.94 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride is sourced from PubChem (CID 86235377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).