1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one

C15H20ClNOS — CID 881444

IUPAC1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C15H20ClNOS/c16-13-5-7-14(8-6-13)19-12-9-15(18)17-10-3-1-2-4-11-17/h5-8H,1-4,9-12H2
InChIKeyVAGSHINATNLVMH-UHFFFAOYSA-N
MW297.85 g/mol
LogP4.22
Rot. Bonds4

About 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one

1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one (PubChem CID 881444) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one
PubChem CID881444
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC Name1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C15H20ClNOS/c16-13-5-7-14(8-6-13)19-12-9-15(18)17-10-3-1-2-4-11-17/h5-8H,1-4,9-12H2
InChIKeyVAGSHINATNLVMH-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one (CID 881444) is 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one is O=C(CCSc1ccc(Cl)cc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one?
The InChIKey is VAGSHINATNLVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNOS/c16-13-5-7-14(8-6-13)19-12-9-15(18)17-10-3-1-2-4-11-17/h5-8H,1-4,9-12H2.
What are the key properties of 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one?
1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one has a molecular weight of 297.85 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(4-chlorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 881444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).