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

C14H19ClS — CID 79224178

IUPAC2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene
SMILESCCCC(CCl)CC1Cc2ccccc2S1
InChIInChI=1S/C14H19ClS/c1-2-5-11(10-15)8-13-9-12-6-3-4-7-14(12)16-13/h3-4,6-7,11,13H,2,5,8-10H2,1H3
InChIKeyAAZZWTJWQHCDII-UHFFFAOYSA-N
MW254.83 g/mol
LogP4.75
Rot. Bonds5

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

2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79224178) has the molecular formula C14H19ClS and a molecular weight of 254.83 g/mol. Its IUPAC name is 2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene
PubChem CID79224178
Molecular FormulaC14H19ClS
Molecular Weight254.83 g/mol
Exact Mass254.09
IUPAC Name2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene
SMILESCCCC(CCl)CC1Cc2ccccc2S1
InChIInChI=1S/C14H19ClS/c1-2-5-11(10-15)8-13-9-12-6-3-4-7-14(12)16-13/h3-4,6-7,11,13H,2,5,8-10H2,1H3
InChIKeyAAZZWTJWQHCDII-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.83
LogP ≤ 54.75
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-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-(2-methoxyethyl)pentan-1-amine
CID 79227819
2-[2-(chloromethyl)-3-(3-methylphenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79206469
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
CID 79228756
1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
CID 79224418
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,4-dimethylpentan-1-amine
CID 79227512
2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79438075
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-2-amine
CID 79228415
1-(2,3-dihydro-1-benzothiophen-2-yl)-4-methylpentan-2-amine
CID 79223273
2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
CID 79224341
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methyl-N-propylpentan-2-amine
CID 79228809
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpentan-2-amine
CID 79228408

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene (CID 79224178) is 2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene is CCCC(CCl)CC1Cc2ccccc2S1.
What is the InChIKey of 2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is AAZZWTJWQHCDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClS/c1-2-5-11(10-15)8-13-9-12-6-3-4-7-14(12)16-13/h3-4,6-7,11,13H,2,5,8-10H2,1H3.
What are the key properties of 2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene?
2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 254.83 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79224178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).