3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one

C18H21NOS2 — CID 71786987

IUPAC3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC(c2ccsc2)CC1
InChIInChI=1S/C18H21NOS2/c20-18(9-13-22-17-4-2-1-3-5-17)19-10-6-15(7-11-19)16-8-12-21-14-16/h1-5,8,12,14-15H,6-7,9-11,13H2
InChIKeyCNMFNWRWMVVCHZ-UHFFFAOYSA-N
MW331.51 g/mol
LogP4.64
Rot. Bonds5

About 3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one

3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one (PubChem CID 71786987) has the molecular formula C18H21NOS2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one
PubChem CID71786987
Molecular FormulaC18H21NOS2
Molecular Weight331.51 g/mol
Exact Mass331.11
IUPAC Name3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC(c2ccsc2)CC1
InChIInChI=1S/C18H21NOS2/c20-18(9-13-22-17-4-2-1-3-5-17)19-10-6-15(7-11-19)16-8-12-21-14-16/h1-5,8,12,14-15H,6-7,9-11,13H2
InChIKeyCNMFNWRWMVVCHZ-UHFFFAOYSA-N
XLogP4.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one with MolForge

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Related Compounds

methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one
CID 121186879
(2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 71786986
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-3-phenylsulfanylpropan-1-one
CID 90631256
4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 71793165
3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 91839545
(2S)-2-phenoxy-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one
CID 95984069
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 119166762
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 78782073
1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one
CID 79029544
2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
CID 104569524
1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one
CID 97092460

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one (CID 71786987) is 3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one is O=C(CCSc1ccccc1)N1CCC(c2ccsc2)CC1.
What is the InChIKey of 3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one?
The InChIKey is CNMFNWRWMVVCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS2/c20-18(9-13-22-17-4-2-1-3-5-17)19-10-6-15(7-11-19)16-8-12-21-14-16/h1-5,8,12,14-15H,6-7,9-11,13H2.
What are the key properties of 3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one?
3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one has a molecular weight of 331.51 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 71786987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).