[3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine

C13H17NS2 — CID 117178007

IUPAC[3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine
SMILESCC(C)SCc1csc2cc(CN)ccc12
InChIInChI=1S/C13H17NS2/c1-9(2)15-7-11-8-16-13-5-10(6-14)3-4-12(11)13/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyYAMZPKRISWLAIO-UHFFFAOYSA-N
MW251.42 g/mol
LogP4.00
Rot. Bonds4

About [3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine

[3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine (PubChem CID 117178007) has the molecular formula C13H17NS2 and a molecular weight of 251.42 g/mol. Its IUPAC name is [3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine.

Molecular Properties

Compound Name[3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine
PubChem CID117178007
Molecular FormulaC13H17NS2
Molecular Weight251.42 g/mol
Exact Mass251.08
IUPAC Name[3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine
SMILESCC(C)SCc1csc2cc(CN)ccc12
InChIInChI=1S/C13H17NS2/c1-9(2)15-7-11-8-16-13-5-10(6-14)3-4-12(11)13/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyYAMZPKRISWLAIO-UHFFFAOYSA-N
XLogP4.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine?
The IUPAC name of [3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine (CID 117178007) is [3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine.
What is the SMILES notation for [3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine?
The canonical SMILES for [3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine is CC(C)SCc1csc2cc(CN)ccc12.
What is the InChIKey of [3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine?
The InChIKey is YAMZPKRISWLAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS2/c1-9(2)15-7-11-8-16-13-5-10(6-14)3-4-12(11)13/h3-5,8-9H,6-7,14H2,1-2H3.
What are the key properties of [3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine?
[3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine has a molecular weight of 251.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine is sourced from PubChem (CID 117178007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).