2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone

C17H25NO2S2 — CID 162075067

IUPAC2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone
SMILESCSCC(=O)N1CCCCC1.CSCC(=O)c1ccccc1
InChIInChI=1S/C9H10OS.C8H15NOS/c1-11-7-9(10)8-5-3-2-4-6-8;1-11-7-8(10)9-5-3-2-4-6-9/h2-6H,7H2,1H3;2-7H2,1H3
InChIKeyZBPGEAJOVYFHKF-UHFFFAOYSA-N
MW339.53 g/mol
LogP3.59
Rot. Bonds5

About 2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone

2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone (PubChem CID 162075067) has the molecular formula C17H25NO2S2 and a molecular weight of 339.53 g/mol. Its IUPAC name is 2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone
PubChem CID162075067
Molecular FormulaC17H25NO2S2
Molecular Weight339.53 g/mol
Exact Mass339.13
IUPAC Name2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone
SMILESCSCC(=O)N1CCCCC1.CSCC(=O)c1ccccc1
InChIInChI=1S/C9H10OS.C8H15NOS/c1-11-7-9(10)8-5-3-2-4-6-8;1-11-7-8(10)9-5-3-2-4-6-9/h2-6H,7H2,1H3;2-7H2,1H3
InChIKeyZBPGEAJOVYFHKF-UHFFFAOYSA-N
XLogP3.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone with MolForge

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Related Compounds

1-(azetidin-1-yl)-2-methylsulfanylethanone
CID 128928827
(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid
CID 119174108
1-(aziridin-1-yl)-2-methylsulfanylethanone
CID 130677613
2-anilinosulfanyl-1-piperidin-1-ylethanone
CID 172705672
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
CID 42306399
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2-phenacylsulfanylacetamide
CID 51101270
(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075
1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone
CID 4572688
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804343
2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 64663107

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone (CID 162075067) is 2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone is CSCC(=O)N1CCCCC1.CSCC(=O)c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone?
The InChIKey is ZBPGEAJOVYFHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS.C8H15NOS/c1-11-7-9(10)8-5-3-2-4-6-8;1-11-7-8(10)9-5-3-2-4-6-9/h2-6H,7H2,1H3;2-7H2,1H3.
What are the key properties of 2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone?
2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone has a molecular weight of 339.53 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 162075067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).