1-(2-propan-2-ylsulfanylethyl)azepane

C11H23NS — CID 164863382

IUPAC1-(2-propan-2-ylsulfanylethyl)azepane
SMILESCC(C)SCCN1CCCCCC1
InChIInChI=1S/C11H23NS/c1-11(2)13-10-9-12-7-5-3-4-6-8-12/h11H,3-10H2,1-2H3
InChIKeyUADDEFZHHCRROG-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.00
Rot. Bonds4

About 1-(2-propan-2-ylsulfanylethyl)azepane

1-(2-propan-2-ylsulfanylethyl)azepane (PubChem CID 164863382) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfanylethyl)azepane.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfanylethyl)azepane
PubChem CID164863382
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name1-(2-propan-2-ylsulfanylethyl)azepane
SMILESCC(C)SCCN1CCCCCC1
InChIInChI=1S/C11H23NS/c1-11(2)13-10-9-12-7-5-3-4-6-8-12/h11H,3-10H2,1-2H3
InChIKeyUADDEFZHHCRROG-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfanylethyl)azepane?
The IUPAC name of 1-(2-propan-2-ylsulfanylethyl)azepane (CID 164863382) is 1-(2-propan-2-ylsulfanylethyl)azepane.
What is the SMILES notation for 1-(2-propan-2-ylsulfanylethyl)azepane?
The canonical SMILES for 1-(2-propan-2-ylsulfanylethyl)azepane is CC(C)SCCN1CCCCCC1.
What is the InChIKey of 1-(2-propan-2-ylsulfanylethyl)azepane?
The InChIKey is UADDEFZHHCRROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-11(2)13-10-9-12-7-5-3-4-6-8-12/h11H,3-10H2,1-2H3.
What are the key properties of 1-(2-propan-2-ylsulfanylethyl)azepane?
1-(2-propan-2-ylsulfanylethyl)azepane has a molecular weight of 201.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfanylethyl)azepane is sourced from PubChem (CID 164863382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).