2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone

C14H18ClNOS — CID 875589

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSCc1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C14H18ClNOS/c15-13-6-4-12(5-7-13)10-18-11-14(17)16-8-2-1-3-9-16/h4-7H,1-3,8-11H2
InChIKeyDFSWOSHAUYBFPN-UHFFFAOYSA-N
MW283.82 g/mol
LogP3.59
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone

2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone (PubChem CID 875589) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
PubChem CID875589
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSCc1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C14H18ClNOS/c15-13-6-4-12(5-7-13)10-18-11-14(17)16-8-2-1-3-9-16/h4-7H,1-3,8-11H2
InChIKeyDFSWOSHAUYBFPN-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone (CID 875589) is 2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone is O=C(CSCc1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is DFSWOSHAUYBFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c15-13-6-4-12(5-7-13)10-18-11-14(17)16-8-2-1-3-9-16/h4-7H,1-3,8-11H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 283.82 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 875589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).