2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene

C10H8BrClS2 — CID 130985155

IUPAC2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(CCl)cc2cc(Br)sc12
InChIInChI=1S/C10H8BrClS2/c1-13-8-3-6(5-12)2-7-4-9(11)14-10(7)8/h2-4H,5H2,1H3
InChIKeyCFUGLNQORNBCNT-UHFFFAOYSA-N
MW307.67 g/mol
LogP5.12
Rot. Bonds2

About 2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene

2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene (PubChem CID 130985155) has the molecular formula C10H8BrClS2 and a molecular weight of 307.67 g/mol. Its IUPAC name is 2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene
PubChem CID130985155
Molecular FormulaC10H8BrClS2
Molecular Weight307.67 g/mol
Exact Mass305.89
IUPAC Name2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(CCl)cc2cc(Br)sc12
InChIInChI=1S/C10H8BrClS2/c1-13-8-3-6(5-12)2-7-4-9(11)14-10(7)8/h2-4H,5H2,1H3
InChIKeyCFUGLNQORNBCNT-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-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene
CID 131138077
5-(hydroxymethyl)-7-methylsulfanyl-1-benzothiophen-2-ol
CID 130898867
6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene
CID 131097083
2,5-dibromo-3-methylsulfanylthiophene
CID 13415222
2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
CID 131076295
2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine
CID 130816712
2-bromo-3-(chloromethyl)-7-methylsulfanyl-1-benzothiophene
CID 130839246
2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene
CID 130870721
5-bromo-3-chloro-2-methylsulfanylthiophene
CID 123792608
2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid
CID 130883187
2,5-dibromo-1-benzothiophen-7-amine
CID 130870284
2,7-bis(chloromethyl)pyrene
CID 139627450

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene?
The IUPAC name of 2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene (CID 130985155) is 2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene is CSc1cc(CCl)cc2cc(Br)sc12.
What is the InChIKey of 2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene?
The InChIKey is CFUGLNQORNBCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClS2/c1-13-8-3-6(5-12)2-7-4-9(11)14-10(7)8/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene?
2-bromo-5-(chloromethyl)-7-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 2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130985155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).