3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one

C16H23NOS — CID 17187440

IUPAC3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(SCCC(=O)N2CCCC(C)C2)cc1
InChIInChI=1S/C16H23NOS/c1-13-5-7-15(8-6-13)19-11-9-16(18)17-10-3-4-14(2)12-17/h5-8,14H,3-4,9-12H2,1-2H3
InChIKeyDJWCPNGSCOYOKU-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.74
Rot. Bonds4

About 3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one

3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one (PubChem CID 17187440) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one
PubChem CID17187440
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(SCCC(=O)N2CCCC(C)C2)cc1
InChIInChI=1S/C16H23NOS/c1-13-5-7-15(8-6-13)19-11-9-16(18)17-10-3-4-14(2)12-17/h5-8,14H,3-4,9-12H2,1-2H3
InChIKeyDJWCPNGSCOYOKU-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 112762882
1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 114680053
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 79410531
1-(2,6-dimethylmorpholin-4-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 17187441
3-(4-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119492388
3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125042550
3-(4-methylphenyl)sulfanyl-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132660585
1-[3-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 119487428
(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119487625
ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 102603469

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one (CID 17187440) is 3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one is Cc1ccc(SCCC(=O)N2CCCC(C)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is DJWCPNGSCOYOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-13-5-7-15(8-6-13)19-11-9-16(18)17-10-3-4-14(2)12-17/h5-8,14H,3-4,9-12H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one?
3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 277.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 17187440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).