2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene

C17H25ClS — CID 79223301

IUPAC2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene
SMILESCCCCC(CC)(CCl)CC1Cc2ccccc2S1
InChIInChI=1S/C17H25ClS/c1-3-5-10-17(4-2,13-18)12-15-11-14-8-6-7-9-16(14)19-15/h6-9,15H,3-5,10-13H2,1-2H3
InChIKeyUPYLGTZOINXDQG-UHFFFAOYSA-N
MW296.91 g/mol
LogP5.92
Rot. Bonds7

About 2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene

2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79223301) has the molecular formula C17H25ClS and a molecular weight of 296.91 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene
PubChem CID79223301
Molecular FormulaC17H25ClS
Molecular Weight296.91 g/mol
Exact Mass296.14
IUPAC Name2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene
SMILESCCCCC(CC)(CCl)CC1Cc2ccccc2S1
InChIInChI=1S/C17H25ClS/c1-3-5-10-17(4-2,13-18)12-15-11-14-8-6-7-9-16(14)19-15/h6-9,15H,3-5,10-13H2,1-2H3
InChIKeyUPYLGTZOINXDQG-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.91
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene
CID 79224397
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pentan-1-amine
CID 79213710
2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene
CID 79205663
2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene
CID 79224178
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 83160570
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol
CID 79450376
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2,3-dimethylbutan-1-amine
CID 83159637
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)hexan-2-amine
CID 79223008
2-cyclopropyl-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-ethyl-2-methylpropan-1-amine
CID 83148506
1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
CID 79224418
1-(2,3-dihydro-1-benzothiophen-2-yl)undecan-1-ol
CID 105089949

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene (CID 79223301) is 2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene is CCCCC(CC)(CCl)CC1Cc2ccccc2S1.
What is the InChIKey of 2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is UPYLGTZOINXDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClS/c1-3-5-10-17(4-2,13-18)12-15-11-14-8-6-7-9-16(14)19-15/h6-9,15H,3-5,10-13H2,1-2H3.
What are the key properties of 2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene?
2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 296.91 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79223301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).