6-(chloromethyl)-1-benzothiophene-2,5-diamine

C9H9ClN2S — CID 130788528

IUPAC6-(chloromethyl)-1-benzothiophene-2,5-diamine
SMILESNc1cc2cc(N)c(CCl)cc2s1
InChIInChI=1S/C9H9ClN2S/c10-4-6-2-8-5(1-7(6)11)3-9(12)13-8/h1-3H,4,11-12H2
InChIKeyNUNCFRMDPLBCFD-UHFFFAOYSA-N
MW212.71 g/mol
LogP2.80
Rot. Bonds1

About 6-(chloromethyl)-1-benzothiophene-2,5-diamine

6-(chloromethyl)-1-benzothiophene-2,5-diamine (PubChem CID 130788528) has the molecular formula C9H9ClN2S and a molecular weight of 212.71 g/mol. Its IUPAC name is 6-(chloromethyl)-1-benzothiophene-2,5-diamine.

Molecular Properties

Compound Name6-(chloromethyl)-1-benzothiophene-2,5-diamine
PubChem CID130788528
Molecular FormulaC9H9ClN2S
Molecular Weight212.71 g/mol
Exact Mass212.02
IUPAC Name6-(chloromethyl)-1-benzothiophene-2,5-diamine
SMILESNc1cc2cc(N)c(CCl)cc2s1
InChIInChI=1S/C9H9ClN2S/c10-4-6-2-8-5(1-7(6)11)3-9(12)13-8/h1-3H,4,11-12H2
InChIKeyNUNCFRMDPLBCFD-UHFFFAOYSA-N
XLogP2.80
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.71
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine
CID 130866214
2,6-diethyl-1-benzothiophen-5-amine
CID 130914459
2,5-diamino-1-benzothiophene-6-carbonitrile
CID 130839073
6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine
CID 131145928
6-chloro-5-methyl-1-benzothiophen-2-amine
CID 130805490
2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol
CID 130969973
1-benzothiophene-2,5-diamine
CID 89101949
1-benzothiophen-2-amine;hydrochloride
CID 66906726
6-(bromomethyl)-2-methylsulfanyl-1-benzothiophen-5-amine
CID 130866427
2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile
CID 131034378
6-chloro-2-ethyl-1-benzothiophen-5-amine
CID 130805171
6-(chloromethyl)-2-methyl-1-benzothiophen-5-ol
CID 130826737

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-1-benzothiophene-2,5-diamine?
The IUPAC name of 6-(chloromethyl)-1-benzothiophene-2,5-diamine (CID 130788528) is 6-(chloromethyl)-1-benzothiophene-2,5-diamine.
What is the SMILES notation for 6-(chloromethyl)-1-benzothiophene-2,5-diamine?
The canonical SMILES for 6-(chloromethyl)-1-benzothiophene-2,5-diamine is Nc1cc2cc(N)c(CCl)cc2s1.
What is the InChIKey of 6-(chloromethyl)-1-benzothiophene-2,5-diamine?
The InChIKey is NUNCFRMDPLBCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2S/c10-4-6-2-8-5(1-7(6)11)3-9(12)13-8/h1-3H,4,11-12H2.
What are the key properties of 6-(chloromethyl)-1-benzothiophene-2,5-diamine?
6-(chloromethyl)-1-benzothiophene-2,5-diamine has a molecular weight of 212.71 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-1-benzothiophene-2,5-diamine is sourced from PubChem (CID 130788528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).