3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine

C11H13NS2 — CID 117181577

IUPAC3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine
SMILESCCSCc1csc2c(N)cccc12
InChIInChI=1S/C11H13NS2/c1-2-13-6-8-7-14-11-9(8)4-3-5-10(11)12/h3-5,7H,2,6,12H2,1H3
InChIKeySYWBOXWYOAZQPL-UHFFFAOYSA-N
MW223.37 g/mol
LogP3.74
Rot. Bonds3

About 3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine

3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine (PubChem CID 117181577) has the molecular formula C11H13NS2 and a molecular weight of 223.37 g/mol. Its IUPAC name is 3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine.

Molecular Properties

Compound Name3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine
PubChem CID117181577
Molecular FormulaC11H13NS2
Molecular Weight223.37 g/mol
Exact Mass223.05
IUPAC Name3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine
SMILESCCSCc1csc2c(N)cccc12
InChIInChI=1S/C11H13NS2/c1-2-13-6-8-7-14-11-9(8)4-3-5-10(11)12/h3-5,7H,2,6,12H2,1H3
InChIKeySYWBOXWYOAZQPL-UHFFFAOYSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-benzothiophen-7-amine
CID 12675888
3-[(4-fluorophenoxy)methyl]-1-benzothiophen-7-amine
CID 117181553
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine
CID 117181514
3-(ethylsulfanylmethyl)-6-methyl-1-benzothiophene
CID 117185621
3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene
CID 117185080
[3-(methylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine
CID 117181413
7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene
CID 117181603
(7-fluoro-1-benzothiophen-3-yl)methanamine
CID 83398009
(7-fluoro-1-benzothiophen-3-yl)methanamine;hydrochloride
CID 155973410
(7-chloro-1-benzothiophen-3-yl)methanamine;hydrochloride
CID 155978335
3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid
CID 117174851
2-(ethylsulfanylmethyl)-1,3-thiazol-4-amine
CID 83108600

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine?
The IUPAC name of 3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine (CID 117181577) is 3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine.
What is the SMILES notation for 3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine?
The canonical SMILES for 3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine is CCSCc1csc2c(N)cccc12.
What is the InChIKey of 3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine?
The InChIKey is SYWBOXWYOAZQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS2/c1-2-13-6-8-7-14-11-9(8)4-3-5-10(11)12/h3-5,7H,2,6,12H2,1H3.
What are the key properties of 3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine?
3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine has a molecular weight of 223.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine is sourced from PubChem (CID 117181577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).