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

C17H19ClO2S — CID 86235376

IUPAC5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride
SMILESCCCCCOc1ccc(Cc2ccc(C(=O)Cl)s2)cc1
InChIInChI=1S/C17H19ClO2S/c1-2-3-4-11-20-14-7-5-13(6-8-14)12-15-9-10-16(21-15)17(18)19/h5-10H,2-4,11-12H2,1H3
InChIKeyOSQCCRAKSDQFPG-UHFFFAOYSA-N
MW322.86 g/mol
LogP5.29
Rot. Bonds8

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

5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride (PubChem CID 86235376) has the molecular formula C17H19ClO2S and a molecular weight of 322.86 g/mol. Its IUPAC name is 5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride.

Molecular Properties

Compound Name5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride
PubChem CID86235376
Molecular FormulaC17H19ClO2S
Molecular Weight322.86 g/mol
Exact Mass322.08
IUPAC Name5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride
SMILESCCCCCOc1ccc(Cc2ccc(C(=O)Cl)s2)cc1
InChIInChI=1S/C17H19ClO2S/c1-2-3-4-11-20-14-7-5-13(6-8-14)12-15-9-10-16(21-15)17(18)19/h5-10H,2-4,11-12H2,1H3
InChIKeyOSQCCRAKSDQFPG-UHFFFAOYSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.86
LogP ≤ 55.29
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-octoxyphenyl)methyl]thiophene-2-carbonyl chloride
CID 86235377
2-(4-pentoxyphenyl)acetate
CID 7009494
1,4-dipentoxybenzene
CID 18314717
bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate
CID 3446109
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide
CID 4591087
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54287264
4-hexoxy-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 5196825
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623

Frequently Asked Questions

What is the IUPAC name of 5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride?
The IUPAC name of 5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride (CID 86235376) is 5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride.
What is the SMILES notation for 5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride?
The canonical SMILES for 5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride is CCCCCOc1ccc(Cc2ccc(C(=O)Cl)s2)cc1.
What is the InChIKey of 5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride?
The InChIKey is OSQCCRAKSDQFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2S/c1-2-3-4-11-20-14-7-5-13(6-8-14)12-15-9-10-16(21-15)17(18)19/h5-10H,2-4,11-12H2,1H3.
What are the key properties of 5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride?
5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride has a molecular weight of 322.86 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride is sourced from PubChem (CID 86235376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).