4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane

C17H33NS — CID 91499363

IUPAC4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane
SMILESCCC(C)C1CCC(C2CCC(C)S2)N(C)C(C)C1
InChIInChI=1S/C17H33NS/c1-6-12(2)15-8-9-16(18(5)13(3)11-15)17-10-7-14(4)19-17/h12-17H,6-11H2,1-5H3
InChIKeyHDINAYHMDUOJBW-UHFFFAOYSA-N
MW283.52 g/mol
LogP4.81
Rot. Bonds3

About 4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane

4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane (PubChem CID 91499363) has the molecular formula C17H33NS and a molecular weight of 283.52 g/mol. Its IUPAC name is 4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane.

Molecular Properties

Compound Name4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane
PubChem CID91499363
Molecular FormulaC17H33NS
Molecular Weight283.52 g/mol
Exact Mass283.23
IUPAC Name4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane
SMILESCCC(C)C1CCC(C2CCC(C)S2)N(C)C(C)C1
InChIInChI=1S/C17H33NS/c1-6-12(2)15-8-9-16(18(5)13(3)11-15)17-10-7-14(4)19-17/h12-17H,6-11H2,1-5H3
InChIKeyHDINAYHMDUOJBW-UHFFFAOYSA-N
XLogP4.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane?
The IUPAC name of 4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane (CID 91499363) is 4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane.
What is the SMILES notation for 4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane?
The canonical SMILES for 4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane is CCC(C)C1CCC(C2CCC(C)S2)N(C)C(C)C1.
What is the InChIKey of 4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane?
The InChIKey is HDINAYHMDUOJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NS/c1-6-12(2)15-8-9-16(18(5)13(3)11-15)17-10-7-14(4)19-17/h12-17H,6-11H2,1-5H3.
What are the key properties of 4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane?
4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane has a molecular weight of 283.52 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1,2-dimethyl-7-(5-methylthiolan-2-yl)azepane is sourced from PubChem (CID 91499363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).