2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine

C11H22N2S — CID 107458468

IUPAC2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine
SMILESC=C(CN)CN1CCSC(C)(C)CC1
InChIInChI=1S/C11H22N2S/c1-10(8-12)9-13-5-4-11(2,3)14-7-6-13/h1,4-9,12H2,2-3H3
InChIKeyZOJBZNNJLPPUIU-UHFFFAOYSA-N
MW214.38 g/mol
LogP1.72
Rot. Bonds3

About 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine (PubChem CID 107458468) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine
PubChem CID107458468
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine
SMILESC=C(CN)CN1CCSC(C)(C)CC1
InChIInChI=1S/C11H22N2S/c1-10(8-12)9-13-5-4-11(2,3)14-7-6-13/h1,4-9,12H2,2-3H3
InChIKeyZOJBZNNJLPPUIU-UHFFFAOYSA-N
XLogP1.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine (CID 107458468) is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine is C=C(CN)CN1CCSC(C)(C)CC1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine?
The InChIKey is ZOJBZNNJLPPUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-10(8-12)9-13-5-4-11(2,3)14-7-6-13/h1,4-9,12H2,2-3H3.
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine?
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine has a molecular weight of 214.38 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 107458468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).