6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene

C10H8BrClS2 — CID 130884787

IUPAC6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene
SMILESCSc1sc2cc(CBr)ccc2c1Cl
InChIInChI=1S/C10H8BrClS2/c1-13-10-9(12)7-3-2-6(5-11)4-8(7)14-10/h2-4H,5H2,1H3
InChIKeyWSWHKFJBPRHOKP-UHFFFAOYSA-N
MW307.67 g/mol
LogP5.17
Rot. Bonds2

About 6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene

6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene (PubChem CID 130884787) has the molecular formula C10H8BrClS2 and a molecular weight of 307.67 g/mol. Its IUPAC name is 6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene
PubChem CID130884787
Molecular FormulaC10H8BrClS2
Molecular Weight307.67 g/mol
Exact Mass305.89
IUPAC Name6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene
SMILESCSc1sc2cc(CBr)ccc2c1Cl
InChIInChI=1S/C10H8BrClS2/c1-13-10-9(12)7-3-2-6(5-11)4-8(7)14-10/h2-4H,5H2,1H3
InChIKeyWSWHKFJBPRHOKP-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

6-(bromomethyl)-3-fluoro-2-methylsulfanyl-1-benzothiophene
CID 130870517
3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine
CID 131080286
4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene
CID 91881519
[6-(bromomethyl)-2-methyl-1-benzothiophen-3-yl]methanol
CID 131091512
6-(bromomethyl)-3-fluoro-1-benzothiophene-2-carbaldehyde
CID 130898250
6-(bromomethyl)-2-methoxy-1-benzothiophen-3-amine
CID 130971658
2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
CID 131076295
3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
CID 904005
ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
CID 831402
3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene
CID 131146096
2-(bromomethyl)-6-ethyl-1-benzothiophen-3-amine
CID 131218254
1-(bromomethyl)-4-methylsulfanylbenzene
CID 11367930

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene?
The IUPAC name of 6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene (CID 130884787) is 6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene is CSc1sc2cc(CBr)ccc2c1Cl.
What is the InChIKey of 6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene?
The InChIKey is WSWHKFJBPRHOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClS2/c1-13-10-9(12)7-3-2-6(5-11)4-8(7)14-10/h2-4H,5H2,1H3.
What are the key properties of 6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene?
6-(bromomethyl)-3-chloro-2-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 6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130884787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).