2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol

C15H22ClNOS — CID 15605632

IUPAC2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol
SMILES[11CH3]N1CC[C@H](c2ccc(Cl)cc2)[C@@H](CSCCO)C1
InChIInChI=1S/C15H22ClNOS/c1-17-7-6-15(12-2-4-14(16)5-3-12)13(10-17)11-19-9-8-18/h2-5,13,15,18H,6-11H2,1H3/t13-,15-/m1/s1/i1-1
InChIKeyLDBRVIYKYLJDPX-LBXNZLNJSA-N
MW298.87 g/mol
LogP3.10
Rot. Bonds5

About 2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol

2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol (PubChem CID 15605632) has the molecular formula C15H22ClNOS and a molecular weight of 298.87 g/mol. Its IUPAC name is 2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol
PubChem CID15605632
Molecular FormulaC15H22ClNOS
Molecular Weight298.87 g/mol
Exact Mass298.12
IUPAC Name2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol
SMILES[11CH3]N1CC[C@H](c2ccc(Cl)cc2)[C@@H](CSCCO)C1
InChIInChI=1S/C15H22ClNOS/c1-17-7-6-15(12-2-4-14(16)5-3-12)13(10-17)11-19-9-8-18/h2-5,13,15,18H,6-11H2,1H3/t13-,15-/m1/s1/i1-1
InChIKeyLDBRVIYKYLJDPX-LBXNZLNJSA-N
XLogP3.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.87
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol (CID 15605632) is 2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol is [11CH3]N1CC[C@H](c2ccc(Cl)cc2)[C@@H](CSCCO)C1.
What is the InChIKey of 2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol?
The InChIKey is LDBRVIYKYLJDPX-LBXNZLNJSA-N. The full InChI is InChI=1S/C15H22ClNOS/c1-17-7-6-15(12-2-4-14(16)5-3-12)13(10-17)11-19-9-8-18/h2-5,13,15,18H,6-11H2,1H3/t13-,15-/m1/s1/i1-1.
What are the key properties of 2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol?
2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol has a molecular weight of 298.87 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol is sourced from PubChem (CID 15605632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).