3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine

C9H13NO2S2 — CID 69353606

IUPAC3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESCS(=O)(=O)C1C(N)SC2C=CC=CC21
InChIInChI=1S/C9H13NO2S2/c1-14(11,12)8-6-4-2-3-5-7(6)13-9(8)10/h2-9H,10H2,1H3
InChIKeyGRXOUYREABAYKI-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.54
Rot. Bonds1

About 3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine

3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (PubChem CID 69353606) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
PubChem CID69353606
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESCS(=O)(=O)C1C(N)SC2C=CC=CC21
InChIInChI=1S/C9H13NO2S2/c1-14(11,12)8-6-4-2-3-5-7(6)13-9(8)10/h2-9H,10H2,1H3
InChIKeyGRXOUYREABAYKI-UHFFFAOYSA-N
XLogP0.54
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (CID 69353606) is 3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is CS(=O)(=O)C1C(N)SC2C=CC=CC21.
What is the InChIKey of 3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is GRXOUYREABAYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-14(11,12)8-6-4-2-3-5-7(6)13-9(8)10/h2-9H,10H2,1H3.
What are the key properties of 3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 231.34 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 69353606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).