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

C13H22N2OS — CID 79744194

IUPAC1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one
SMILESCCCn1ccnc1CC(=O)CSCC(C)C
InChIInChI=1S/C13H22N2OS/c1-4-6-15-7-5-14-13(15)8-12(16)10-17-9-11(2)3/h5,7,11H,4,6,8-10H2,1-3H3
InChIKeyXOCXWVKQQKRSFV-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.79
Rot. Bonds8

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

1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one (PubChem CID 79744194) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one
PubChem CID79744194
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one
SMILESCCCn1ccnc1CC(=O)CSCC(C)C
InChIInChI=1S/C13H22N2OS/c1-4-6-15-7-5-14-13(15)8-12(16)10-17-9-11(2)3/h5,7,11H,4,6,8-10H2,1-3H3
InChIKeyXOCXWVKQQKRSFV-UHFFFAOYSA-N
XLogP2.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-butan-2-ylsulfanyl-3-(1-propylimidazol-2-yl)propan-2-one
CID 79744286
4-amino-3-methyl-1-(1-propylimidazol-2-yl)pentan-2-one
CID 116612267
4-(dimethylamino)-1-(1-propylimidazol-2-yl)butan-2-one
CID 115345722
3-hydroxy-1-(1-propylimidazol-2-yl)pentan-2-one
CID 103452891
2-ethyl-1-[2-(2-methylpropylsulfanyl)ethyl]imidazole
CID 84592567
3-amino-1-(1-propylimidazol-2-yl)pentan-2-one
CID 116584036
5-amino-3-methyl-1-(1-propylimidazol-2-yl)pentan-2-one
CID 116594917
5-amino-5-methyl-1-(1-propylimidazol-2-yl)hexan-2-one
CID 116571370
1-(cyclohexen-1-yl)-3-(1-propylimidazol-2-yl)propan-2-one
CID 116659612
5-(2-aminoethyl)-1-(1-propylimidazol-2-yl)octan-2-one
CID 116582877
5-amino-5-phenyl-1-(1-propylimidazol-2-yl)pentan-2-one
CID 116570854
1-(2-aminoethoxy)-3-(1-propylimidazol-2-yl)propan-2-one
CID 116590952

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one?
The IUPAC name of 1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one (CID 79744194) is 1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one.
What is the SMILES notation for 1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one?
The canonical SMILES for 1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one is CCCn1ccnc1CC(=O)CSCC(C)C.
What is the InChIKey of 1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one?
The InChIKey is XOCXWVKQQKRSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-4-6-15-7-5-14-13(15)8-12(16)10-17-9-11(2)3/h5,7,11H,4,6,8-10H2,1-3H3.
What are the key properties of 1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one?
1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one has a molecular weight of 254.40 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylsulfanyl)-3-(1-propylimidazol-2-yl)propan-2-one is sourced from PubChem (CID 79744194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).