5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene

C10H8BrClS2 — CID 130884248

IUPAC5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
SMILESCSc1csc2cc(CCl)c(Br)cc12
InChIInChI=1S/C10H8BrClS2/c1-13-10-5-14-9-2-6(4-12)8(11)3-7(9)10/h2-3,5H,4H2,1H3
InChIKeyVZGNLNBZIAXQKP-UHFFFAOYSA-N
MW307.67 g/mol
LogP5.12
Rot. Bonds2

About 5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene

5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene (PubChem CID 130884248) has the molecular formula C10H8BrClS2 and a molecular weight of 307.67 g/mol. Its IUPAC name is 5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
PubChem CID130884248
Molecular FormulaC10H8BrClS2
Molecular Weight307.67 g/mol
Exact Mass305.89
IUPAC Name5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
SMILESCSc1csc2cc(CCl)c(Br)cc12
InChIInChI=1S/C10H8BrClS2/c1-13-10-5-14-9-2-6(4-12)8(11)3-7(9)10/h2-3,5H,4H2,1H3
InChIKeyVZGNLNBZIAXQKP-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-methylsulfanyl-1-benzothiophen-6-amine
CID 131138123
(6-chloro-3-methylsulfanyl-1-benzothiophen-5-yl)methanol
CID 130988003
3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene
CID 131138182
3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene
CID 130840021
4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene
CID 130788668
6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene
CID 130788795
6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine
CID 131145928
6-bromo-4-chloro-3-methylsulfanyl-1-benzothiophene
CID 131002166
5-bromo-3,6-dichloro-1-benzothiophene
CID 131053565
(3-bromo-5-methyl-1-benzothiophen-6-yl)methanol
CID 130870514
5-(chloromethyl)-3-fluoro-6-methoxy-1-benzothiophene
CID 130840050
7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 131030878

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene?
The IUPAC name of 5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene (CID 130884248) is 5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene is CSc1csc2cc(CCl)c(Br)cc12.
What is the InChIKey of 5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene?
The InChIKey is VZGNLNBZIAXQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClS2/c1-13-10-5-14-9-2-6(4-12)8(11)3-7(9)10/h2-3,5H,4H2,1H3.
What are the key properties of 5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene?
5-bromo-6-(chloromethyl)-3-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 5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130884248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).