3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine

C10H10ClNS2 — CID 131138200

IUPAC3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine
SMILESCSc1ccc2c(CCl)csc2c1N
InChIInChI=1S/C10H10ClNS2/c1-13-8-3-2-7-6(4-11)5-14-10(7)9(8)12/h2-3,5H,4,12H2,1H3
InChIKeyNSTIZFNKPJZFGY-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.94
Rot. Bonds2

About 3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine

3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine (PubChem CID 131138200) has the molecular formula C10H10ClNS2 and a molecular weight of 243.78 g/mol. Its IUPAC name is 3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine.

Molecular Properties

Compound Name3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine
PubChem CID131138200
Molecular FormulaC10H10ClNS2
Molecular Weight243.78 g/mol
Exact Mass242.99
IUPAC Name3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine
SMILESCSc1ccc2c(CCl)csc2c1N
InChIInChI=1S/C10H10ClNS2/c1-13-8-3-2-7-6(4-11)5-14-10(7)9(8)12/h2-3,5H,4,12H2,1H3
InChIKeyNSTIZFNKPJZFGY-UHFFFAOYSA-N
XLogP3.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-6-methoxy-1-benzothiophen-7-amine
CID 131190920
6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine
CID 131145198
6-(chloromethyl)-3-methoxy-1-benzothiophen-7-amine
CID 131215542
7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 131030878
7-chloro-3-(chloromethyl)-6-methoxy-1-benzothiophene
CID 131029505
4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene
CID 130788668
3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 130956610
7-ethyl-3-methylsulfanyl-1-benzothiophen-6-amine
CID 130865946
(5-amino-7-methylsulfanyl-1-benzothiophen-3-yl)methanol
CID 130951650
7-chloro-6-(chloromethyl)-4-methylsulfanyl-1-benzothiophene
CID 130926327
3-ethyl-6-fluoro-7-methylsulfanyl-1-benzothiophene
CID 131076578
7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile
CID 131080388

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine?
The IUPAC name of 3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine (CID 131138200) is 3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine.
What is the SMILES notation for 3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine?
The canonical SMILES for 3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine is CSc1ccc2c(CCl)csc2c1N.
What is the InChIKey of 3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine?
The InChIKey is NSTIZFNKPJZFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNS2/c1-13-8-3-2-7-6(4-11)5-14-10(7)9(8)12/h2-3,5H,4,12H2,1H3.
What are the key properties of 3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine?
3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine has a molecular weight of 243.78 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-6-methylsulfanyl-1-benzothiophen-7-amine is sourced from PubChem (CID 131138200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).