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

C10H8BrClS2 — CID 130788795

IUPAC6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene
SMILESCSc1cc2cc(CCl)c(Br)cc2s1
InChIInChI=1S/C10H8BrClS2/c1-13-10-3-6-2-7(5-12)8(11)4-9(6)14-10/h2-4H,5H2,1H3
InChIKeyOAHILOGBLHGZGX-UHFFFAOYSA-N
MW307.67 g/mol
LogP5.12
Rot. Bonds2

About 6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene

6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene (PubChem CID 130788795) has the molecular formula C10H8BrClS2 and a molecular weight of 307.67 g/mol. Its IUPAC name is 6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene
PubChem CID130788795
Molecular FormulaC10H8BrClS2
Molecular Weight307.67 g/mol
Exact Mass305.89
IUPAC Name6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene
SMILESCSc1cc2cc(CCl)c(Br)cc2s1
InChIInChI=1S/C10H8BrClS2/c1-13-10-3-6-2-7(5-12)8(11)4-9(6)14-10/h2-4H,5H2,1H3
InChIKeyOAHILOGBLHGZGX-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

6-(bromomethyl)-2-methylsulfanyl-1-benzothiophen-5-amine
CID 130866427
[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]methanol
CID 130820875
5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 130884248
5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol
CID 131146672
(2,6-dibromo-1-benzothiophen-5-yl)methanol
CID 130785805
6-(chloromethyl)-2-methyl-1-benzothiophen-5-ol
CID 130826737
6-(chloromethyl)-5-ethyl-1-benzothiophen-2-amine
CID 130866214
4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene
CID 131145934
6-(chloromethyl)-5-fluoro-2-methoxy-1-benzothiophene
CID 131034414
6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
CID 58411617
1-bromo-2-(chloromethyl)-5-fluoro-4-iodobenzene
CID 131331859
7-(bromomethyl)-2-methylsulfanyl-1-benzothiophen-5-ol
CID 130969983

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene?
The IUPAC name of 6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene (CID 130788795) is 6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene is CSc1cc2cc(CCl)c(Br)cc2s1.
What is the InChIKey of 6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene?
The InChIKey is OAHILOGBLHGZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClS2/c1-13-10-3-6-2-7(5-12)8(11)4-9(6)14-10/h2-4H,5H2,1H3.
What are the key properties of 6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene?
6-bromo-5-(chloromethyl)-2-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 6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130788795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).