(2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine

C11H16BrNS — CID 114748641

IUPAC(2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine
SMILESCC1CCc2sc(Br)c(CN)c2C1C
InChIInChI=1S/C11H16BrNS/c1-6-3-4-9-10(7(6)2)8(5-13)11(12)14-9/h6-7H,3-5,13H2,1-2H3
InChIKeyKHKPGGQIVJDKKC-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.66
Rot. Bonds1

About (2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine

(2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine (PubChem CID 114748641) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is (2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine.

Molecular Properties

Compound Name(2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine
PubChem CID114748641
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name(2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine
SMILESCC1CCc2sc(Br)c(CN)c2C1C
InChIInChI=1S/C11H16BrNS/c1-6-3-4-9-10(7(6)2)8(5-13)11(12)14-9/h6-7H,3-5,13H2,1-2H3
InChIKeyKHKPGGQIVJDKKC-UHFFFAOYSA-N
XLogP3.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine?
The IUPAC name of (2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine (CID 114748641) is (2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine.
What is the SMILES notation for (2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine?
The canonical SMILES for (2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine is CC1CCc2sc(Br)c(CN)c2C1C.
What is the InChIKey of (2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine?
The InChIKey is KHKPGGQIVJDKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-6-3-4-9-10(7(6)2)8(5-13)11(12)14-9/h6-7H,3-5,13H2,1-2H3.
What are the key properties of (2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine?
(2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine has a molecular weight of 274.23 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine is sourced from PubChem (CID 114748641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).