5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol

C10H9ClS3 — CID 131146672

IUPAC5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol
SMILESCSc1cc2c(S)c(CCl)ccc2s1
InChIInChI=1S/C10H9ClS3/c1-13-9-4-7-8(14-9)3-2-6(5-11)10(7)12/h2-4,12H,5H2,1H3
InChIKeyWMYYSPYFPJLXKS-UHFFFAOYSA-N
MW260.84 g/mol
LogP4.65
Rot. Bonds2

About 5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol

5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol (PubChem CID 131146672) has the molecular formula C10H9ClS3 and a molecular weight of 260.84 g/mol. Its IUPAC name is 5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol
PubChem CID131146672
Molecular FormulaC10H9ClS3
Molecular Weight260.84 g/mol
Exact Mass259.96
IUPAC Name5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol
SMILESCSc1cc2c(S)c(CCl)ccc2s1
InChIInChI=1S/C10H9ClS3/c1-13-9-4-7-8(14-9)3-2-6(5-11)10(7)12/h2-4,12H,5H2,1H3
InChIKeyWMYYSPYFPJLXKS-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.84
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene
CID 131145934
5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene
CID 131218628
5-fluoro-4-methyl-2-methylsulfanyl-1-benzothiophene
CID 130821327
6-bromo-5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene
CID 130788795
2-amino-5-(bromomethyl)-1-benzothiophene-4-thiol
CID 131138226
2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol
CID 131076303
4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde
CID 130803865
2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol
CID 130913392
6-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene
CID 131001321
4-fluoro-6-methyl-2-methylsulfanyl-1-benzothiophene
CID 130821281
5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile
CID 130951863
2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene
CID 130877369

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol?
The IUPAC name of 5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol (CID 131146672) is 5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol.
What is the SMILES notation for 5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol?
The canonical SMILES for 5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol is CSc1cc2c(S)c(CCl)ccc2s1.
What is the InChIKey of 5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol?
The InChIKey is WMYYSPYFPJLXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClS3/c1-13-9-4-7-8(14-9)3-2-6(5-11)10(7)12/h2-4,12H,5H2,1H3.
What are the key properties of 5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol?
5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol has a molecular weight of 260.84 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol is sourced from PubChem (CID 131146672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).