3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene

C12H15ClS — CID 79221601

IUPAC3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene
SMILESCC(Cl)CCC1CSc2ccccc21
InChIInChI=1S/C12H15ClS/c1-9(13)6-7-10-8-14-12-5-3-2-4-11(10)12/h2-5,9-10H,6-8H2,1H3
InChIKeyNQSLWQISENMBID-UHFFFAOYSA-N
MW226.77 g/mol
LogP4.28
Rot. Bonds3

About 3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene

3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene (PubChem CID 79221601) has the molecular formula C12H15ClS and a molecular weight of 226.77 g/mol. Its IUPAC name is 3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene
PubChem CID79221601
Molecular FormulaC12H15ClS
Molecular Weight226.77 g/mol
Exact Mass226.06
IUPAC Name3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene
SMILESCC(Cl)CCC1CSc2ccccc21
InChIInChI=1S/C12H15ClS/c1-9(13)6-7-10-8-14-12-5-3-2-4-11(10)12/h2-5,9-10H,6-8H2,1H3
InChIKeyNQSLWQISENMBID-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 54.28
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

3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
CID 79226615
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
5-(2,3-dihydro-1-benzothiophen-3-yl)pentan-2-ol
CID 79225995
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
1-cyclopropyl-3-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylpropan-1-amine
CID 79220653
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine
CID 79226059
1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine
CID 79244267
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)propan-2-amine
CID 82960217
3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene
CID 79226883
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-1-methoxypropan-2-amine
CID 79315742
3-(2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 79220840

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene (CID 79221601) is 3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene is CC(Cl)CCC1CSc2ccccc21.
What is the InChIKey of 3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene?
The InChIKey is NQSLWQISENMBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClS/c1-9(13)6-7-10-8-14-12-5-3-2-4-11(10)12/h2-5,9-10H,6-8H2,1H3.
What are the key properties of 3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene?
3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene has a molecular weight of 226.77 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79221601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).