3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol

C10H9ClS2 — CID 130970964

IUPAC3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol
SMILESCc1sc2c(S)cccc2c1CCl
InChIInChI=1S/C10H9ClS2/c1-6-8(5-11)7-3-2-4-9(12)10(7)13-6/h2-4,12H,5H2,1H3
InChIKeyYCIJAJCBQQPFKU-UHFFFAOYSA-N
MW228.77 g/mol
LogP4.24
Rot. Bonds1

About 3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol

3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol (PubChem CID 130970964) has the molecular formula C10H9ClS2 and a molecular weight of 228.77 g/mol. Its IUPAC name is 3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol
PubChem CID130970964
Molecular FormulaC10H9ClS2
Molecular Weight228.77 g/mol
Exact Mass227.98
IUPAC Name3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol
SMILESCc1sc2c(S)cccc2c1CCl
InChIInChI=1S/C10H9ClS2/c1-6-8(5-11)7-3-2-4-9(12)10(7)13-6/h2-4,12H,5H2,1H3
InChIKeyYCIJAJCBQQPFKU-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.77
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol
CID 131190976
3-iodo-2-methyl-1-benzothiophene-7-thiol
CID 130821468
3-ethyl-2-fluoro-1-benzothiophene-7-thiol
CID 131014424
2-bromo-3-(chloromethyl)-7-methylsulfanyl-1-benzothiophene
CID 130839246
2-iodo-3-methyl-1-benzothiophene-7-thiol
CID 130870883
(2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol
CID 131150724
1-(7-chloro-2-methyl-1-benzothiophen-3-yl)propan-2-amine
CID 83912556
2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde
CID 131214236
7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene
CID 130839726
2-fluoro-3-iodo-1-benzothiophene-7-thiol
CID 130855321
4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol
CID 130866061
3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130901437

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol?
The IUPAC name of 3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol (CID 130970964) is 3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol.
What is the SMILES notation for 3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol?
The canonical SMILES for 3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol is Cc1sc2c(S)cccc2c1CCl.
What is the InChIKey of 3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol?
The InChIKey is YCIJAJCBQQPFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClS2/c1-6-8(5-11)7-3-2-4-9(12)10(7)13-6/h2-4,12H,5H2,1H3.
What are the key properties of 3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol?
3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol has a molecular weight of 228.77 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol is sourced from PubChem (CID 130970964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).