(4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone

C19H27NOS — CID 174821588

IUPAC(4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone
SMILESCc1ccc(C(=O)C2(N3CCCCC3)CCCCC2)c(S)c1
InChIInChI=1S/C19H27NOS/c1-15-8-9-16(17(22)14-15)18(21)19(10-4-2-5-11-19)20-12-6-3-7-13-20/h8-9,14,22H,2-7,10-13H2,1H3
InChIKeyWTMXWPYPMMIZSI-UHFFFAOYSA-N
MW317.50 g/mol
LogP4.66
Rot. Bonds3

About (4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone

(4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone (PubChem CID 174821588) has the molecular formula C19H27NOS and a molecular weight of 317.50 g/mol. Its IUPAC name is (4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone
PubChem CID174821588
Molecular FormulaC19H27NOS
Molecular Weight317.50 g/mol
Exact Mass317.18
IUPAC Name(4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone
SMILESCc1ccc(C(=O)C2(N3CCCCC3)CCCCC2)c(S)c1
InChIInChI=1S/C19H27NOS/c1-15-8-9-16(17(22)14-15)18(21)19(10-4-2-5-11-19)20-12-6-3-7-13-20/h8-9,14,22H,2-7,10-13H2,1H3
InChIKeyWTMXWPYPMMIZSI-UHFFFAOYSA-N
XLogP4.66
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone?
The IUPAC name of (4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone (CID 174821588) is (4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone.
What is the SMILES notation for (4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone?
The canonical SMILES for (4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone is Cc1ccc(C(=O)C2(N3CCCCC3)CCCCC2)c(S)c1.
What is the InChIKey of (4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone?
The InChIKey is WTMXWPYPMMIZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NOS/c1-15-8-9-16(17(22)14-15)18(21)19(10-4-2-5-11-19)20-12-6-3-7-13-20/h8-9,14,22H,2-7,10-13H2,1H3.
What are the key properties of (4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone?
(4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone has a molecular weight of 317.50 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-sulfanylphenyl)-(1-piperidin-1-ylcyclohexyl)methanone is sourced from PubChem (CID 174821588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).