2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine

C10H10BrNS2 — CID 131053468

IUPAC2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine
SMILESCSc1cc(N)c2sc(CBr)cc2c1
InChIInChI=1S/C10H10BrNS2/c1-13-7-2-6-3-8(5-11)14-10(6)9(12)4-7/h2-4H,5,12H2,1H3
InChIKeyVDSCWZGZYCHZSZ-UHFFFAOYSA-N
MW288.24 g/mol
LogP4.10
Rot. Bonds2

About 2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine

2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine (PubChem CID 131053468) has the molecular formula C10H10BrNS2 and a molecular weight of 288.24 g/mol. Its IUPAC name is 2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine.

Molecular Properties

Compound Name2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine
PubChem CID131053468
Molecular FormulaC10H10BrNS2
Molecular Weight288.24 g/mol
Exact Mass286.94
IUPAC Name2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine
SMILESCSc1cc(N)c2sc(CBr)cc2c1
InChIInChI=1S/C10H10BrNS2/c1-13-7-2-6-3-8(5-11)14-10(6)9(12)4-7/h2-4H,5,12H2,1H3
InChIKeyVDSCWZGZYCHZSZ-UHFFFAOYSA-N
XLogP4.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 54.10
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine?
The IUPAC name of 2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine (CID 131053468) is 2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine.
What is the SMILES notation for 2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine?
The canonical SMILES for 2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine is CSc1cc(N)c2sc(CBr)cc2c1.
What is the InChIKey of 2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine?
The InChIKey is VDSCWZGZYCHZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNS2/c1-13-7-2-6-3-8(5-11)14-10(6)9(12)4-7/h2-4H,5,12H2,1H3.
What are the key properties of 2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine?
2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine has a molecular weight of 288.24 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine is sourced from PubChem (CID 131053468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).