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

C9H13NS — CID 54005648

IUPAC3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESCC1C(N)SC2C=CC=CC21
InChIInChI=1S/C9H13NS/c1-6-7-4-2-3-5-8(7)11-9(6)10/h2-9H,10H2,1H3
InChIKeyBNBKXMMAQULEGT-UHFFFAOYSA-N
MW167.28 g/mol
LogP1.76
Rot. Bonds

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

3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (PubChem CID 54005648) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
PubChem CID54005648
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESCC1C(N)SC2C=CC=CC21
InChIInChI=1S/C9H13NS/c1-6-7-4-2-3-5-8(7)11-9(6)10/h2-9H,10H2,1H3
InChIKeyBNBKXMMAQULEGT-UHFFFAOYSA-N
XLogP1.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (CID 54005648) is 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is CC1C(N)SC2C=CC=CC21.
What is the InChIKey of 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is BNBKXMMAQULEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-6-7-4-2-3-5-8(7)11-9(6)10/h2-9H,10H2,1H3.
What are the key properties of 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 167.28 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 54005648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).