1-tert-butyl-4-(1-methylsulfanylethyl)azepane

C13H27NS — CID 130292029

IUPAC1-tert-butyl-4-(1-methylsulfanylethyl)azepane
SMILESCSC(C)C1CCCN(C(C)(C)C)CC1
InChIInChI=1S/C13H27NS/c1-11(15-5)12-7-6-9-14(10-8-12)13(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyRUIFJNWPOUTBRU-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.64
Rot. Bonds2

About 1-tert-butyl-4-(1-methylsulfanylethyl)azepane

1-tert-butyl-4-(1-methylsulfanylethyl)azepane (PubChem CID 130292029) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 1-tert-butyl-4-(1-methylsulfanylethyl)azepane.

Molecular Properties

Compound Name1-tert-butyl-4-(1-methylsulfanylethyl)azepane
PubChem CID130292029
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name1-tert-butyl-4-(1-methylsulfanylethyl)azepane
SMILESCSC(C)C1CCCN(C(C)(C)C)CC1
InChIInChI=1S/C13H27NS/c1-11(15-5)12-7-6-9-14(10-8-12)13(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyRUIFJNWPOUTBRU-UHFFFAOYSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1-methylsulfanylethyl)azepane?
The IUPAC name of 1-tert-butyl-4-(1-methylsulfanylethyl)azepane (CID 130292029) is 1-tert-butyl-4-(1-methylsulfanylethyl)azepane.
What is the SMILES notation for 1-tert-butyl-4-(1-methylsulfanylethyl)azepane?
The canonical SMILES for 1-tert-butyl-4-(1-methylsulfanylethyl)azepane is CSC(C)C1CCCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-(1-methylsulfanylethyl)azepane?
The InChIKey is RUIFJNWPOUTBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-11(15-5)12-7-6-9-14(10-8-12)13(2,3)4/h11-12H,6-10H2,1-5H3.
What are the key properties of 1-tert-butyl-4-(1-methylsulfanylethyl)azepane?
1-tert-butyl-4-(1-methylsulfanylethyl)azepane has a molecular weight of 229.43 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1-methylsulfanylethyl)azepane is sourced from PubChem (CID 130292029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).