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

C14H18INOS — CID 113245348

IUPAC2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSCc1ccc(I)cc1)N1CCCCC1
InChIInChI=1S/C14H18INOS/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
InChIKeyBWXHINNDEVPADD-UHFFFAOYSA-N
MW375.28 g/mol
LogP3.54
Rot. Bonds4

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

2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone (PubChem CID 113245348) has the molecular formula C14H18INOS and a molecular weight of 375.28 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
PubChem CID113245348
Molecular FormulaC14H18INOS
Molecular Weight375.28 g/mol
Exact Mass375.02
IUPAC Name2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSCc1ccc(I)cc1)N1CCCCC1
InChIInChI=1S/C14H18INOS/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
InChIKeyBWXHINNDEVPADD-UHFFFAOYSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 17309826
3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804343
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55469908
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 2972310
1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 769766
1-(4-ethylpiperazin-1-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 53279617
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone
CID 90608480

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone (CID 113245348) is 2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone is O=C(CSCc1ccc(I)cc1)N1CCCCC1.
What is the InChIKey of 2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is BWXHINNDEVPADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INOS/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-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 375.28 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 113245348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).