3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one

C10H16N2OS — CID 105100693

IUPAC3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one
SMILESCCCn1ccnc1C(=O)CCSC
InChIInChI=1S/C10H16N2OS/c1-3-6-12-7-5-11-10(12)9(13)4-8-14-2/h5,7H,3-4,6,8H2,1-2H3
InChIKeyHCSVHUKQAITZLO-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.23
Rot. Bonds6

About 3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one

3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one (PubChem CID 105100693) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one
PubChem CID105100693
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one
SMILESCCCn1ccnc1C(=O)CCSC
InChIInChI=1S/C10H16N2OS/c1-3-6-12-7-5-11-10(12)9(13)4-8-14-2/h5,7H,3-4,6,8H2,1-2H3
InChIKeyHCSVHUKQAITZLO-UHFFFAOYSA-N
XLogP2.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-propylimidazol-2-yl)pentan-1-one
CID 79404906
1-(1-propylimidazol-2-yl)heptan-1-one
CID 114972716
1-(1-propylimidazol-2-yl)-2-propylsulfanylethanone
CID 65129636
4-hydroxy-1-(1-propylimidazol-2-yl)butan-1-one
CID 106677480
2-methoxy-1-(1-propylimidazol-2-yl)ethanone
CID 63977312
3-(4-aminophenyl)-1-(1-propylimidazol-2-yl)propan-1-one
CID 116605540
3-(2-methylphenyl)-1-(1-propylimidazol-2-yl)propan-1-one
CID 105100680
2,2-difluoro-1-(1-propylimidazol-2-yl)ethanone
CID 112574278
(4-methylsulfanylphenyl)-(1-propylimidazol-2-yl)methanone
CID 79206741
2-naphthalen-1-yl-1-(1-propylimidazol-2-yl)ethanone
CID 105100591
2-(4-methoxyphenyl)-1-(1-propylimidazol-2-yl)ethanone
CID 63977114
(E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one
CID 103454256

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one (CID 105100693) is 3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one is CCCn1ccnc1C(=O)CCSC.
What is the InChIKey of 3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one?
The InChIKey is HCSVHUKQAITZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-3-6-12-7-5-11-10(12)9(13)4-8-14-2/h5,7H,3-4,6,8H2,1-2H3.
What are the key properties of 3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one?
3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one has a molecular weight of 212.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 105100693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).