(2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone

C18H21NOS2 — CID 71786986

IUPAC(2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
SMILESCCSc1ccccc1C(=O)N1CCC(c2ccsc2)CC1
InChIInChI=1S/C18H21NOS2/c1-2-22-17-6-4-3-5-16(17)18(20)19-10-7-14(8-11-19)15-9-12-21-13-15/h3-6,9,12-14H,2,7-8,10-11H2,1H3
InChIKeyPDEXKGALFLMRFN-UHFFFAOYSA-N
MW331.51 g/mol
LogP4.88
Rot. Bonds4

About (2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone

(2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone (PubChem CID 71786986) has the molecular formula C18H21NOS2 and a molecular weight of 331.51 g/mol. Its IUPAC name is (2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
PubChem CID71786986
Molecular FormulaC18H21NOS2
Molecular Weight331.51 g/mol
Exact Mass331.11
IUPAC Name(2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
SMILESCCSc1ccccc1C(=O)N1CCC(c2ccsc2)CC1
InChIInChI=1S/C18H21NOS2/c1-2-22-17-6-4-3-5-16(17)18(20)19-10-7-14(8-11-19)15-9-12-21-13-15/h3-6,9,12-14H,2,7-8,10-11H2,1H3
InChIKeyPDEXKGALFLMRFN-UHFFFAOYSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methoxyphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 71786960
(2,4-dichlorophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 90522375
5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540480
(2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878875
(2-ethylsulfanylphenyl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558763
2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115527
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone
CID 121191476
3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one
CID 71786987
(2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178535
(4-bromophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 90522383
(2S)-2-phenoxy-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one
CID 95984069
5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
CID 91816577

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone?
The IUPAC name of (2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone (CID 71786986) is (2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for (2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone is CCSc1ccccc1C(=O)N1CCC(c2ccsc2)CC1.
What is the InChIKey of (2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone?
The InChIKey is PDEXKGALFLMRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS2/c1-2-22-17-6-4-3-5-16(17)18(20)19-10-7-14(8-11-19)15-9-12-21-13-15/h3-6,9,12-14H,2,7-8,10-11H2,1H3.
What are the key properties of (2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone?
(2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone has a molecular weight of 331.51 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 71786986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).