1-cyclooctylsulfanylazepane

C14H27NS — CID 154274108

IUPAC1-cyclooctylsulfanylazepane
SMILESC1CCCC(SN2CCCCCC2)CCC1
InChIInChI=1S/C14H27NS/c1-2-6-10-14(11-7-3-1)16-15-12-8-4-5-9-13-15/h14H,1-13H2
InChIKeyNJKUOVZVIKHKLJ-UHFFFAOYSA-N
MW241.44 g/mol
LogP4.62
Rot. Bonds2

About 1-cyclooctylsulfanylazepane

1-cyclooctylsulfanylazepane (PubChem CID 154274108) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is 1-cyclooctylsulfanylazepane.

Molecular Properties

Compound Name1-cyclooctylsulfanylazepane
PubChem CID154274108
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name1-cyclooctylsulfanylazepane
SMILESC1CCCC(SN2CCCCCC2)CCC1
InChIInChI=1S/C14H27NS/c1-2-6-10-14(11-7-3-1)16-15-12-8-4-5-9-13-15/h14H,1-13H2
InChIKeyNJKUOVZVIKHKLJ-UHFFFAOYSA-N
XLogP4.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclooctylsulfanylazepane?
The IUPAC name of 1-cyclooctylsulfanylazepane (CID 154274108) is 1-cyclooctylsulfanylazepane.
What is the SMILES notation for 1-cyclooctylsulfanylazepane?
The canonical SMILES for 1-cyclooctylsulfanylazepane is C1CCCC(SN2CCCCCC2)CCC1.
What is the InChIKey of 1-cyclooctylsulfanylazepane?
The InChIKey is NJKUOVZVIKHKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS/c1-2-6-10-14(11-7-3-1)16-15-12-8-4-5-9-13-15/h14H,1-13H2.
What are the key properties of 1-cyclooctylsulfanylazepane?
1-cyclooctylsulfanylazepane has a molecular weight of 241.44 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctylsulfanylazepane is sourced from PubChem (CID 154274108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).