(2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine

C13H21NS — CID 97035252

IUPAC(2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine
SMILESCC[C@H](C)NCc1csc2c1CCCC2
InChIInChI=1S/C13H21NS/c1-3-10(2)14-8-11-9-15-13-7-5-4-6-12(11)13/h9-10,14H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyAESXNWGYQHGLFK-JTQLQIEISA-N
MW223.38 g/mol
LogP3.52
Rot. Bonds4

About (2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine

(2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine (PubChem CID 97035252) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is (2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name(2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine
PubChem CID97035252
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name(2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine
SMILESCC[C@H](C)NCc1csc2c1CCCC2
InChIInChI=1S/C13H21NS/c1-3-10(2)14-8-11-9-15-13-7-5-4-6-12(11)13/h9-10,14H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyAESXNWGYQHGLFK-JTQLQIEISA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine?
The IUPAC name of (2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine (CID 97035252) is (2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine.
What is the SMILES notation for (2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine?
The canonical SMILES for (2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine is CC[C@H](C)NCc1csc2c1CCCC2.
What is the InChIKey of (2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine?
The InChIKey is AESXNWGYQHGLFK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NS/c1-3-10(2)14-8-11-9-15-13-7-5-4-6-12(11)13/h9-10,14H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine?
(2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine has a molecular weight of 223.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butan-2-amine is sourced from PubChem (CID 97035252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).