(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine

C12H19NS — CID 130398705

IUPAC(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine
SMILESCc1c(CN)sc2c1CC(C)(C)CC2
InChIInChI=1S/C12H19NS/c1-8-9-6-12(2,3)5-4-10(9)14-11(8)7-13/h4-7,13H2,1-3H3
InChIKeyLRTXLVHFRYSHHH-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.03
Rot. Bonds1

About (3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine

(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine (PubChem CID 130398705) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is (3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine
PubChem CID130398705
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine
SMILESCc1c(CN)sc2c1CC(C)(C)CC2
InChIInChI=1S/C12H19NS/c1-8-9-6-12(2,3)5-4-10(9)14-11(8)7-13/h4-7,13H2,1-3H3
InChIKeyLRTXLVHFRYSHHH-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine (CID 130398705) is (3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine is Cc1c(CN)sc2c1CC(C)(C)CC2.
What is the InChIKey of (3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine?
The InChIKey is LRTXLVHFRYSHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-8-9-6-12(2,3)5-4-10(9)14-11(8)7-13/h4-7,13H2,1-3H3.
What are the key properties of (3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine?
(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine has a molecular weight of 209.36 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 130398705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).