1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine

C12H21NS — CID 170107062

IUPAC1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine
SMILESC=CC1=CC(C)(C)SC(C(C)N)CC1
InChIInChI=1S/C12H21NS/c1-5-10-6-7-11(9(2)13)14-12(3,4)8-10/h5,8-9,11H,1,6-7,13H2,2-4H3
InChIKeyORNCAIAEFFXFLG-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.12
Rot. Bonds2

About 1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine

1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine (PubChem CID 170107062) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine.

Molecular Properties

Compound Name1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine
PubChem CID170107062
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine
SMILESC=CC1=CC(C)(C)SC(C(C)N)CC1
InChIInChI=1S/C12H21NS/c1-5-10-6-7-11(9(2)13)14-12(3,4)8-10/h5,8-9,11H,1,6-7,13H2,2-4H3
InChIKeyORNCAIAEFFXFLG-UHFFFAOYSA-N
XLogP3.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine?
The IUPAC name of 1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine (CID 170107062) is 1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine.
What is the SMILES notation for 1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine?
The canonical SMILES for 1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine is C=CC1=CC(C)(C)SC(C(C)N)CC1.
What is the InChIKey of 1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine?
The InChIKey is ORNCAIAEFFXFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-5-10-6-7-11(9(2)13)14-12(3,4)8-10/h5,8-9,11H,1,6-7,13H2,2-4H3.
What are the key properties of 1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine?
1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine has a molecular weight of 211.37 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine is sourced from PubChem (CID 170107062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).