5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine

C9H8BrNS2 — CID 131138123

IUPAC5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine
SMILESCSc1csc2cc(N)c(Br)cc12
InChIInChI=1S/C9H8BrNS2/c1-12-9-4-13-8-3-7(11)6(10)2-5(8)9/h2-4H,11H2,1H3
InChIKeyZSRVTZKDZDDYTE-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.97
Rot. Bonds1

About 5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine

5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine (PubChem CID 131138123) has the molecular formula C9H8BrNS2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine.

Molecular Properties

Compound Name5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine
PubChem CID131138123
Molecular FormulaC9H8BrNS2
Molecular Weight274.21 g/mol
Exact Mass272.93
IUPAC Name5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine
SMILESCSc1csc2cc(N)c(Br)cc12
InChIInChI=1S/C9H8BrNS2/c1-12-9-4-13-8-3-7(11)6(10)2-5(8)9/h2-4H,11H2,1H3
InChIKeyZSRVTZKDZDDYTE-UHFFFAOYSA-N
XLogP3.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 130884248
(6-chloro-3-methylsulfanyl-1-benzothiophen-5-yl)methanol
CID 130988003
3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene
CID 130840021
7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile
CID 130805515
6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene
CID 131002166
5-bromo-3,6-dichloro-1-benzothiophene
CID 131053565
3-fluoro-5-iodo-1-benzothiophen-6-amine
CID 130788932
2-methyl-4-methylsulfanyl-1-benzothiophen-6-amine
CID 130816730
7-ethyl-3-methylsulfanyl-1-benzothiophen-6-amine
CID 130865946
5-bromo-3-fluoro-1-benzothiophen-6-ol
CID 130961255
2-[1-(3-bromothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23293969
3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol
CID 130942213

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine?
The IUPAC name of 5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine (CID 131138123) is 5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine.
What is the SMILES notation for 5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine?
The canonical SMILES for 5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine is CSc1csc2cc(N)c(Br)cc12.
What is the InChIKey of 5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine?
The InChIKey is ZSRVTZKDZDDYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS2/c1-12-9-4-13-8-3-7(11)6(10)2-5(8)9/h2-4H,11H2,1H3.
What are the key properties of 5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine?
5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine has a molecular weight of 274.21 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methylsulfanyl-1-benzothiophen-6-amine is sourced from PubChem (CID 131138123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).