2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine

C9H7BrClNS — CID 130969350

IUPAC2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine
SMILESNc1c(Br)sc2cc(CCl)ccc12
InChIInChI=1S/C9H7BrClNS/c10-9-8(12)6-2-1-5(4-11)3-7(6)13-9/h1-3H,4,12H2
InChIKeyJWEFMHWFCSGDPP-UHFFFAOYSA-N
MW276.59 g/mol
LogP3.98
Rot. Bonds1

About 2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine

2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine (PubChem CID 130969350) has the molecular formula C9H7BrClNS and a molecular weight of 276.59 g/mol. Its IUPAC name is 2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine.

Molecular Properties

Compound Name2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine
PubChem CID130969350
Molecular FormulaC9H7BrClNS
Molecular Weight276.59 g/mol
Exact Mass274.92
IUPAC Name2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine
SMILESNc1c(Br)sc2cc(CCl)ccc12
InChIInChI=1S/C9H7BrClNS/c10-9-8(12)6-2-1-5(4-11)3-7(6)13-9/h1-3H,4,12H2
InChIKeyJWEFMHWFCSGDPP-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(chloromethyl)-3-fluoro-1-benzothiophene
CID 130865375
6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130985514
6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene
CID 131075908
6-(chloromethyl)-3-methyl-1-benzothiophen-2-ol
CID 130971138
3-bromo-2-(chloromethyl)-6-ethyl-1-benzothiophene
CID 131119351
2-(bromomethyl)-6-ethyl-1-benzothiophen-3-amine
CID 131218254
5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine
CID 131053815
6-(bromomethyl)-2-methoxy-1-benzothiophen-3-amine
CID 130971658
[2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol
CID 130820854
4-bromo-6-(chloromethyl)-2-methyl-1-benzothiophene
CID 130785925
2,7-bis(chloromethyl)phenanthrene
CID 139627451
4-(chloromethyl)-2-methylaniline
CID 15510059

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine?
The IUPAC name of 2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine (CID 130969350) is 2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine.
What is the SMILES notation for 2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine?
The canonical SMILES for 2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine is Nc1c(Br)sc2cc(CCl)ccc12.
What is the InChIKey of 2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine?
The InChIKey is JWEFMHWFCSGDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNS/c10-9-8(12)6-2-1-5(4-11)3-7(6)13-9/h1-3H,4,12H2.
What are the key properties of 2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine?
2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine has a molecular weight of 276.59 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine is sourced from PubChem (CID 130969350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).