2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene

C16H19ClO2S — CID 79974959

IUPAC2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene
SMILESCCc1ccsc1C(Cl)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H19ClO2S/c1-4-12-7-8-20-16(12)13(17)9-11-5-6-14(18-2)15(10-11)19-3/h5-8,10,13H,4,9H2,1-3H3
InChIKeyYMWPIWWHJINBRS-UHFFFAOYSA-N
MW310.85 g/mol
LogP4.85
Rot. Bonds6

About 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene

2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene (PubChem CID 79974959) has the molecular formula C16H19ClO2S and a molecular weight of 310.85 g/mol. Its IUPAC name is 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene.

Molecular Properties

Compound Name2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene
PubChem CID79974959
Molecular FormulaC16H19ClO2S
Molecular Weight310.85 g/mol
Exact Mass310.08
IUPAC Name2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene
SMILESCCc1ccsc1C(Cl)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H19ClO2S/c1-4-12-7-8-20-16(12)13(17)9-11-5-6-14(18-2)15(10-11)19-3/h5-8,10,13H,4,9H2,1-3H3
InChIKeyYMWPIWWHJINBRS-UHFFFAOYSA-N
XLogP4.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene
CID 81129753
2-[1-chloro-2-(3,4-difluorophenyl)ethyl]-3-methoxythiophene
CID 81129991
1-(3-chlorothiophen-2-yl)-2-(3,4-dimethoxyphenyl)ethanamine
CID 80529864
4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole
CID 114031406
(2-chloro-4,5-dimethoxyphenyl)-(3-ethylthiophen-2-yl)methanamine
CID 79984891
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene
CID 79307803
4-[2-chloro-2-(3-methoxythiophen-2-yl)ethyl]pyridine
CID 81140116
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
4-[2-chloro-2-(3-methylphenyl)ethyl]-1,2-dimethoxybenzene
CID 63016812

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene?
The IUPAC name of 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene (CID 79974959) is 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene.
What is the SMILES notation for 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene?
The canonical SMILES for 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene is CCc1ccsc1C(Cl)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene?
The InChIKey is YMWPIWWHJINBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2S/c1-4-12-7-8-20-16(12)13(17)9-11-5-6-14(18-2)15(10-11)19-3/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene?
2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene has a molecular weight of 310.85 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-3-ethylthiophene is sourced from PubChem (CID 79974959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).