[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone

C18H27NOS2 — CID 121023048

IUPAC[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone
SMILESCSc1cccc(C(=O)N2CCCCC2CSC(C)(C)C)c1
InChIInChI=1S/C18H27NOS2/c1-18(2,3)22-13-15-9-5-6-11-19(15)17(20)14-8-7-10-16(12-14)21-4/h7-8,10,12,15H,5-6,9,11,13H2,1-4H3
InChIKeyZSAVPDPFEQULRN-UHFFFAOYSA-N
MW337.55 g/mol
LogP4.93
Rot. Bonds4

About [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone

[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone (PubChem CID 121023048) has the molecular formula C18H27NOS2 and a molecular weight of 337.55 g/mol. Its IUPAC name is [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone
PubChem CID121023048
Molecular FormulaC18H27NOS2
Molecular Weight337.55 g/mol
Exact Mass337.15
IUPAC Name[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone
SMILESCSc1cccc(C(=O)N2CCCCC2CSC(C)(C)C)c1
InChIInChI=1S/C18H27NOS2/c1-18(2,3)22-13-15-9-5-6-11-19(15)17(20)14-8-7-10-16(12-14)21-4/h7-8,10,12,15H,5-6,9,11,13H2,1-4H3
InChIKeyZSAVPDPFEQULRN-UHFFFAOYSA-N
XLogP4.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 129356913
[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 119105809
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 119105799
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788
(3-hydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250409
1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 79553762
2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid
CID 93437286
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
[2-[2-(methylamino)ethyl]piperidin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 79217054
cyclohexyl-(3-methylsulfanylphenyl)methanone
CID 146007628
2-[1-(3-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 54899661
1-[1-(3-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549536

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone?
The IUPAC name of [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone (CID 121023048) is [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone.
What is the SMILES notation for [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone?
The canonical SMILES for [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone is CSc1cccc(C(=O)N2CCCCC2CSC(C)(C)C)c1.
What is the InChIKey of [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone?
The InChIKey is ZSAVPDPFEQULRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS2/c1-18(2,3)22-13-15-9-5-6-11-19(15)17(20)14-8-7-10-16(12-14)21-4/h7-8,10,12,15H,5-6,9,11,13H2,1-4H3.
What are the key properties of [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone?
[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone has a molecular weight of 337.55 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone is sourced from PubChem (CID 121023048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).