3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol

C10H9BrS3 — CID 131146004

IUPAC3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol
SMILESCSc1ccc(S)c2scc(CBr)c12
InChIInChI=1S/C10H9BrS3/c1-13-8-3-2-7(12)10-9(8)6(4-11)5-14-10/h2-3,5,12H,4H2,1H3
InChIKeyWVXVTKADDAONHM-UHFFFAOYSA-N
MW305.29 g/mol
LogP4.81
Rot. Bonds2

About 3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol

3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol (PubChem CID 131146004) has the molecular formula C10H9BrS3 and a molecular weight of 305.29 g/mol. Its IUPAC name is 3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol
PubChem CID131146004
Molecular FormulaC10H9BrS3
Molecular Weight305.29 g/mol
Exact Mass303.90
IUPAC Name3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol
SMILESCSc1ccc(S)c2scc(CBr)c12
InChIInChI=1S/C10H9BrS3/c1-13-8-3-2-7(12)10-9(8)6(4-11)5-14-10/h2-3,5,12H,4H2,1H3
InChIKeyWVXVTKADDAONHM-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-methylsulfanyl-3-sulfanyl-1-benzothiophen-7-yl)methanol
CID 130821395
7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol
CID 130969279
3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol
CID 130941754
7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol
CID 131223384
3-(bromomethyl)-4,7-dichloro-1-benzothiophene
CID 91881957
3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene
CID 130840021
4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene
CID 131096710
7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 131030878
7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 131218593
3-(bromomethyl)-7-chloro-5-methylsulfanyl-1-benzothiophene
CID 131080277
3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine
CID 131138200
4-(bromomethyl)-7-fluoro-6-methylsulfanyl-1-benzothiophene
CID 130884289

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol?
The IUPAC name of 3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol (CID 131146004) is 3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol.
What is the SMILES notation for 3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol?
The canonical SMILES for 3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol is CSc1ccc(S)c2scc(CBr)c12.
What is the InChIKey of 3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol?
The InChIKey is WVXVTKADDAONHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrS3/c1-13-8-3-2-7(12)10-9(8)6(4-11)5-14-10/h2-3,5,12H,4H2,1H3.
What are the key properties of 3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol?
3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol has a molecular weight of 305.29 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol is sourced from PubChem (CID 131146004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).