2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine

C12H19NS — CID 166865006

IUPAC2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine
SMILESCC1CC2C=CC(C(C)C)=C(N)C2S1
InChIInChI=1S/C12H19NS/c1-7(2)10-5-4-9-6-8(3)14-12(9)11(10)13/h4-5,7-9,12H,6,13H2,1-3H3
InChIKeyZICMKYHDSUDMMH-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.94
Rot. Bonds1

About 2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine

2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine (PubChem CID 166865006) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine.

Molecular Properties

Compound Name2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine
PubChem CID166865006
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine
SMILESCC1CC2C=CC(C(C)C)=C(N)C2S1
InChIInChI=1S/C12H19NS/c1-7(2)10-5-4-9-6-8(3)14-12(9)11(10)13/h4-5,7-9,12H,6,13H2,1-3H3
InChIKeyZICMKYHDSUDMMH-UHFFFAOYSA-N
XLogP2.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine?
The IUPAC name of 2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine (CID 166865006) is 2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine.
What is the SMILES notation for 2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine?
The canonical SMILES for 2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine is CC1CC2C=CC(C(C)C)=C(N)C2S1.
What is the InChIKey of 2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine?
The InChIKey is ZICMKYHDSUDMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-7(2)10-5-4-9-6-8(3)14-12(9)11(10)13/h4-5,7-9,12H,6,13H2,1-3H3.
What are the key properties of 2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine?
2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine has a molecular weight of 209.36 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-propan-2-yl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine is sourced from PubChem (CID 166865006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).