[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone

C17H22ClNO2S — CID 111477424

IUPAC[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone
SMILESO=C(C1CCCS1)N1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClNO2S/c18-14-5-3-12(4-6-14)16(20)13-7-9-19(10-8-13)17(21)15-2-1-11-22-15/h3-6,13,15-16,20H,1-2,7-11H2
InChIKeyYXUXWBFRTMXMJS-UHFFFAOYSA-N
MW339.89 g/mol
LogP3.51
Rot. Bonds3

About [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone

[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone (PubChem CID 111477424) has the molecular formula C17H22ClNO2S and a molecular weight of 339.89 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone
PubChem CID111477424
Molecular FormulaC17H22ClNO2S
Molecular Weight339.89 g/mol
Exact Mass339.11
IUPAC Name[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone
SMILESO=C(C1CCCS1)N1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClNO2S/c18-14-5-3-12(4-6-14)16(20)13-7-9-19(10-8-13)17(21)15-2-1-11-22-15/h3-6,13,15-16,20H,1-2,7-11H2
InChIKeyYXUXWBFRTMXMJS-UHFFFAOYSA-N
XLogP3.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 111112276
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 119321794
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
CID 111112247
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-cyclopentylethanone
CID 111112309
(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-one
CID 119321782
N-[2-(4-chlorophenyl)-2-hydroxyethyl]thiolane-2-carboxamide
CID 111477066
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 111434266
2-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]acetic acid
CID 119135422
2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119321789
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one
CID 111112283
4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide
CID 111111196
4-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pentan-1-one
CID 120562532

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone?
The IUPAC name of [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone (CID 111477424) is [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone?
The canonical SMILES for [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone is O=C(C1CCCS1)N1CCC(C(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone?
The InChIKey is YXUXWBFRTMXMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2S/c18-14-5-3-12(4-6-14)16(20)13-7-9-19(10-8-13)17(21)15-2-1-11-22-15/h3-6,13,15-16,20H,1-2,7-11H2.
What are the key properties of [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone?
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone has a molecular weight of 339.89 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(thiolan-2-yl)methanone is sourced from PubChem (CID 111477424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).