[4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone

C20H23NOS — CID 961997

IUPAC[4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
SMILESCc1ccc(SCc2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C20H23NOS/c1-16-5-11-19(12-6-16)23-15-17-7-9-18(10-8-17)20(22)21-13-3-2-4-14-21/h5-12H,2-4,13-15H2,1H3
InChIKeyWQDZEUPJKGWIEH-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.91
Rot. Bonds4

About [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone

[4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 961997) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
PubChem CID961997
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC Name[4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
SMILESCc1ccc(SCc2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C20H23NOS/c1-16-5-11-19(12-6-16)23-15-17-7-9-18(10-8-17)20(22)21-13-3-2-4-14-21/h5-12H,2-4,13-15H2,1H3
InChIKeyWQDZEUPJKGWIEH-UHFFFAOYSA-N
XLogP4.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone (CID 961997) is [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone is Cc1ccc(SCc2ccc(C(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is WQDZEUPJKGWIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c1-16-5-11-19(12-6-16)23-15-17-7-9-18(10-8-17)20(22)21-13-3-2-4-14-21/h5-12H,2-4,13-15H2,1H3.
What are the key properties of [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone?
[4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 325.48 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 961997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).