1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one

C12H18N2OS — CID 105116333

IUPAC1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one
SMILESCn1ccnc1CC(=O)CC1CCSCC1
InChIInChI=1S/C12H18N2OS/c1-14-5-4-13-12(14)9-11(15)8-10-2-6-16-7-3-10/h4-5,10H,2-3,6-9H2,1H3
InChIKeyBMXQOSKKVIBXEJ-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.07
Rot. Bonds4

About 1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one

1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one (PubChem CID 105116333) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one
PubChem CID105116333
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one
SMILESCn1ccnc1CC(=O)CC1CCSCC1
InChIInChI=1S/C12H18N2OS/c1-14-5-4-13-12(14)9-11(15)8-10-2-6-16-7-3-10/h4-5,10H,2-3,6-9H2,1H3
InChIKeyBMXQOSKKVIBXEJ-UHFFFAOYSA-N
XLogP2.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(1-methylimidazol-2-yl)-3-propan-2-ylsulfanylpropan-2-one
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1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one
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1-(1-methylimidazol-2-yl)heptan-2-one
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1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one (CID 105116333) is 1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one is Cn1ccnc1CC(=O)CC1CCSCC1.
What is the InChIKey of 1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one?
The InChIKey is BMXQOSKKVIBXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-14-5-4-13-12(14)9-11(15)8-10-2-6-16-7-3-10/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one?
1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one has a molecular weight of 238.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 105116333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).