(3-phenylmethoxypiperidin-3-yl)methanesulfinate

C13H18NO3S- — CID 115050188

IUPAC(3-phenylmethoxypiperidin-3-yl)methanesulfinate
SMILESO=S([O-])CC1(OCc2ccccc2)CCCNC1
InChIInChI=1S/C13H19NO3S/c15-18(16)11-13(7-4-8-14-10-13)17-9-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2,(H,15,16)/p-1
InChIKeyLFDBHDJIMXBMQK-UHFFFAOYSA-M
MW268.36 g/mol
LogP1.20
Rot. Bonds5

About (3-phenylmethoxypiperidin-3-yl)methanesulfinate

(3-phenylmethoxypiperidin-3-yl)methanesulfinate (PubChem CID 115050188) has the molecular formula C13H18NO3S- and a molecular weight of 268.36 g/mol. Its IUPAC name is (3-phenylmethoxypiperidin-3-yl)methanesulfinate.

Molecular Properties

Compound Name(3-phenylmethoxypiperidin-3-yl)methanesulfinate
PubChem CID115050188
Molecular FormulaC13H18NO3S-
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name(3-phenylmethoxypiperidin-3-yl)methanesulfinate
SMILESO=S([O-])CC1(OCc2ccccc2)CCCNC1
InChIInChI=1S/C13H19NO3S/c15-18(16)11-13(7-4-8-14-10-13)17-9-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2,(H,15,16)/p-1
InChIKeyLFDBHDJIMXBMQK-UHFFFAOYSA-M
XLogP1.20
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-phenylmethoxycyclopentyl)methanamine
CID 62107893
2-(1-phenylmethoxycyclohexyl)acetaldehyde
CID 115039002
[1-(iodomethyl)cyclohexyl]oxymethylbenzene
CID 114772517
2-(1-phenylmethoxycycloheptyl)ethanamine
CID 115046142
(1-phenylmethoxycyclobutyl)methanesulfonyl chloride
CID 115050877
3-[(3-bromophenyl)methoxy]-3-methylpiperidine
CID 107385756
(3R)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 124673479
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
benzyl N-[(3R)-3-methylazepan-3-yl]carbamate
CID 175203765
3-benzyl-3-(fluoromethyl)piperidine
CID 84779719
1-phenylmethoxycyclopentane-1-carbonitrile
CID 174519506
benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;hydrochloride
CID 131871557

Frequently Asked Questions

What is the IUPAC name of (3-phenylmethoxypiperidin-3-yl)methanesulfinate?
The IUPAC name of (3-phenylmethoxypiperidin-3-yl)methanesulfinate (CID 115050188) is (3-phenylmethoxypiperidin-3-yl)methanesulfinate.
What is the SMILES notation for (3-phenylmethoxypiperidin-3-yl)methanesulfinate?
The canonical SMILES for (3-phenylmethoxypiperidin-3-yl)methanesulfinate is O=S([O-])CC1(OCc2ccccc2)CCCNC1.
What is the InChIKey of (3-phenylmethoxypiperidin-3-yl)methanesulfinate?
The InChIKey is LFDBHDJIMXBMQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO3S/c15-18(16)11-13(7-4-8-14-10-13)17-9-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2,(H,15,16)/p-1.
What are the key properties of (3-phenylmethoxypiperidin-3-yl)methanesulfinate?
(3-phenylmethoxypiperidin-3-yl)methanesulfinate has a molecular weight of 268.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylmethoxypiperidin-3-yl)methanesulfinate is sourced from PubChem (CID 115050188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).