3-(4-methylphenyl)sulfanylazepane

C13H19NS — CID 79019900

IUPAC3-(4-methylphenyl)sulfanylazepane
SMILESCc1ccc(SC2CCCCNC2)cc1
InChIInChI=1S/C13H19NS/c1-11-5-7-12(8-6-11)15-13-4-2-3-9-14-10-13/h5-8,13-14H,2-4,9-10H2,1H3
InChIKeyWIGJVXYGICOXOS-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.23
Rot. Bonds2

About 3-(4-methylphenyl)sulfanylazepane

3-(4-methylphenyl)sulfanylazepane (PubChem CID 79019900) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanylazepane.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanylazepane
PubChem CID79019900
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-(4-methylphenyl)sulfanylazepane
SMILESCc1ccc(SC2CCCCNC2)cc1
InChIInChI=1S/C13H19NS/c1-11-5-7-12(8-6-11)15-13-4-2-3-9-14-10-13/h5-8,13-14H,2-4,9-10H2,1H3
InChIKeyWIGJVXYGICOXOS-UHFFFAOYSA-N
XLogP3.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanylazepane?
The IUPAC name of 3-(4-methylphenyl)sulfanylazepane (CID 79019900) is 3-(4-methylphenyl)sulfanylazepane.
What is the SMILES notation for 3-(4-methylphenyl)sulfanylazepane?
The canonical SMILES for 3-(4-methylphenyl)sulfanylazepane is Cc1ccc(SC2CCCCNC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanylazepane?
The InChIKey is WIGJVXYGICOXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-11-5-7-12(8-6-11)15-13-4-2-3-9-14-10-13/h5-8,13-14H,2-4,9-10H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanylazepane?
3-(4-methylphenyl)sulfanylazepane has a molecular weight of 221.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanylazepane is sourced from PubChem (CID 79019900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).