5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene

C10H8BrClS2 — CID 131138077

IUPAC5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(CBr)cc2cc(Cl)sc12
InChIInChI=1S/C10H8BrClS2/c1-13-8-3-6(5-11)2-7-4-9(12)14-10(7)8/h2-4H,5H2,1H3
InChIKeyIEQFCAYQVPGJKX-UHFFFAOYSA-N
MW307.67 g/mol
LogP5.17
Rot. Bonds2

About 5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene

5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene (PubChem CID 131138077) has the molecular formula C10H8BrClS2 and a molecular weight of 307.67 g/mol. Its IUPAC name is 5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene
PubChem CID131138077
Molecular FormulaC10H8BrClS2
Molecular Weight307.67 g/mol
Exact Mass305.89
IUPAC Name5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(CBr)cc2cc(Cl)sc12
InChIInChI=1S/C10H8BrClS2/c1-13-8-3-6(5-11)2-7-4-9(12)14-10(7)8/h2-4H,5H2,1H3
InChIKeyIEQFCAYQVPGJKX-UHFFFAOYSA-N
XLogP5.17
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 ≤ 55.17
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-ethyl-1-benzothiophene
CID 131060216
2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene
CID 130985155
5-(hydroxymethyl)-7-methylsulfanyl-1-benzothiophen-2-ol
CID 130898867
(2-chloro-6-methylsulfanyl-1-benzothiophen-7-yl)methanol
CID 130985401
2-chloro-5-methylsulfanyl-1-benzothiophen-7-ol
CID 130985425
2-chloro-7-ethyl-5-methylsulfanyl-1-benzothiophene
CID 130969913
4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene
CID 91881519
2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
CID 131076295
2-(bromomethyl)-7-chloro-5-ethyl-1-benzothiophene
CID 131122564
2-(bromomethyl)-5-ethyl-7-fluoro-1-benzothiophene
CID 130985210
5-(bromomethyl)-7-ethyl-1-benzothiophen-2-amine
CID 131169442
2-iodo-7-methylsulfanyl-1-benzothiophen-5-amine
CID 130816712

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene?
The IUPAC name of 5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene (CID 131138077) is 5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene is CSc1cc(CBr)cc2cc(Cl)sc12.
What is the InChIKey of 5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene?
The InChIKey is IEQFCAYQVPGJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClS2/c1-13-8-3-6(5-11)2-7-4-9(12)14-10(7)8/h2-4H,5H2,1H3.
What are the key properties of 5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene?
5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene has a molecular weight of 307.67 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 131138077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).