3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine

C12H19NO2S2 — CID 69352275

IUPAC3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESCC(C)(C)S(=O)(=O)C1C(N)SC2C=CC=CC21
InChIInChI=1S/C12H19NO2S2/c1-12(2,3)17(14,15)10-8-6-4-5-7-9(8)16-11(10)13/h4-11H,13H2,1-3H3
InChIKeyMCTDSAKQKPQERQ-UHFFFAOYSA-N
MW273.42 g/mol
LogP1.71
Rot. Bonds1

About 3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine

3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (PubChem CID 69352275) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
PubChem CID69352275
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Name3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESCC(C)(C)S(=O)(=O)C1C(N)SC2C=CC=CC21
InChIInChI=1S/C12H19NO2S2/c1-12(2,3)17(14,15)10-8-6-4-5-7-9(8)16-11(10)13/h4-11H,13H2,1-3H3
InChIKeyMCTDSAKQKPQERQ-UHFFFAOYSA-N
XLogP1.71
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (CID 69352275) is 3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is CC(C)(C)S(=O)(=O)C1C(N)SC2C=CC=CC21.
What is the InChIKey of 3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is MCTDSAKQKPQERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-12(2,3)17(14,15)10-8-6-4-5-7-9(8)16-11(10)13/h4-11H,13H2,1-3H3.
What are the key properties of 3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 273.42 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 69352275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).