2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine

C10H22N2OS — CID 131134214

IUPAC2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine
SMILESCC1CCS(=O)CCN1CC(C)(C)N
InChIInChI=1S/C10H22N2OS/c1-9-4-6-14(13)7-5-12(9)8-10(2,3)11/h9H,4-8,11H2,1-3H3
InChIKeyDTUGRLQXNMTHGV-UHFFFAOYSA-N
MW218.37 g/mol
LogP0.57
Rot. Bonds2

About 2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine

2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine (PubChem CID 131134214) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine
PubChem CID131134214
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine
SMILESCC1CCS(=O)CCN1CC(C)(C)N
InChIInChI=1S/C10H22N2OS/c1-9-4-6-14(13)7-5-12(9)8-10(2,3)11/h9H,4-8,11H2,1-3H3
InChIKeyDTUGRLQXNMTHGV-UHFFFAOYSA-N
XLogP0.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine?
The IUPAC name of 2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine (CID 131134214) is 2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine.
What is the SMILES notation for 2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine?
The canonical SMILES for 2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine is CC1CCS(=O)CCN1CC(C)(C)N.
What is the InChIKey of 2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine?
The InChIKey is DTUGRLQXNMTHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-9-4-6-14(13)7-5-12(9)8-10(2,3)11/h9H,4-8,11H2,1-3H3.
What are the key properties of 2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine?
2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine has a molecular weight of 218.37 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)propan-2-amine is sourced from PubChem (CID 131134214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).