2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine

C9H7ClINS — CID 131190885

IUPAC2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine
SMILESNc1ccc2sc(CCl)c(I)c2c1
InChIInChI=1S/C9H7ClINS/c10-4-8-9(11)6-3-5(12)1-2-7(6)13-8/h1-3H,4,12H2
InChIKeyRYJZBWCKXHDAGZ-UHFFFAOYSA-N
MW323.59 g/mol
LogP3.83
Rot. Bonds1

About 2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine

2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine (PubChem CID 131190885) has the molecular formula C9H7ClINS and a molecular weight of 323.59 g/mol. Its IUPAC name is 2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine.

Molecular Properties

Compound Name2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine
PubChem CID131190885
Molecular FormulaC9H7ClINS
Molecular Weight323.59 g/mol
Exact Mass322.90
IUPAC Name2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine
SMILESNc1ccc2sc(CCl)c(I)c2c1
InChIInChI=1S/C9H7ClINS/c10-4-8-9(11)6-3-5(12)1-2-7(6)13-8/h1-3H,4,12H2
InChIKeyRYJZBWCKXHDAGZ-UHFFFAOYSA-N
XLogP3.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene
CID 130877369
3-(difluoromethyl)-2-iodo-1-benzothiophen-5-amine
CID 130961225
3-[(Z)-3-aminoprop-1-enyl]-2-methyl-1-benzothiophen-5-amine
CID 155394331
7-chlorodibenzothiophen-2-amine
CID 21439881
2-chloro-3,5-diiodo-1-benzothiophene
CID 130840891
5-amino-2-methyl-1-benzothiophene-3-carbonitrile
CID 130954888
2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol
CID 131076303
2-(bromomethyl)-1-benzothiophene-3,6-diamine
CID 131030880
2-chloro-3-nitro-1-benzothiophen-5-amine
CID 131059801
2-(chloromethyl)-6-iodo-3-methoxy-1-benzothiophene
CID 131076549
5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene
CID 130914446
2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene
CID 131138213

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine?
The IUPAC name of 2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine (CID 131190885) is 2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine.
What is the SMILES notation for 2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine?
The canonical SMILES for 2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine is Nc1ccc2sc(CCl)c(I)c2c1.
What is the InChIKey of 2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine?
The InChIKey is RYJZBWCKXHDAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClINS/c10-4-8-9(11)6-3-5(12)1-2-7(6)13-8/h1-3H,4,12H2.
What are the key properties of 2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine?
2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine has a molecular weight of 323.59 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine is sourced from PubChem (CID 131190885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).