4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene

C10H8BrClS2 — CID 130788668

IUPAC4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene
SMILESCSc1ccc2scc(CCl)c2c1Br
InChIInChI=1S/C10H8BrClS2/c1-13-8-3-2-7-9(10(8)11)6(4-12)5-14-7/h2-3,5H,4H2,1H3
InChIKeyRQGZIWQXMHXYBT-UHFFFAOYSA-N
MW307.67 g/mol
LogP5.12
Rot. Bonds2

About 4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene

4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene (PubChem CID 130788668) has the molecular formula C10H8BrClS2 and a molecular weight of 307.67 g/mol. Its IUPAC name is 4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene
PubChem CID130788668
Molecular FormulaC10H8BrClS2
Molecular Weight307.67 g/mol
Exact Mass305.89
IUPAC Name4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene
SMILESCSc1ccc2scc(CCl)c2c1Br
InChIInChI=1S/C10H8BrClS2/c1-13-8-3-2-7-9(10(8)11)6(4-12)5-14-7/h2-3,5H,4H2,1H3
InChIKeyRQGZIWQXMHXYBT-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.67
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene
CID 130884238
5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 130884248
3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine
CID 131138200
4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130971923
7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 131030878
3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130987967
[4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol
CID 130885352
4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine
CID 130839166
3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene
CID 131223357
3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene
CID 130840021
3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 131146004
2-(chloromethyl)benzo[f]thiochromen-1-one
CID 15235366

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene?
The IUPAC name of 4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene (CID 130788668) is 4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene is CSc1ccc2scc(CCl)c2c1Br.
What is the InChIKey of 4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene?
The InChIKey is RQGZIWQXMHXYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClS2/c1-13-8-3-2-7-9(10(8)11)6(4-12)5-14-7/h2-3,5H,4H2,1H3.
What are the key properties of 4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene?
4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene has a molecular weight of 307.67 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130788668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).