3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one

C19H22OS — CID 146007939

IUPAC3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one
SMILESCCCc1ccc(-c2ccc(C(=O)CCSC)cc2)cc1
InChIInChI=1S/C19H22OS/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19(20)13-14-21-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyWTVGKQANVZJPRE-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.24
Rot. Bonds7

About 3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one

3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one (PubChem CID 146007939) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one
PubChem CID146007939
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC Name3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one
SMILESCCCc1ccc(-c2ccc(C(=O)CCSC)cc2)cc1
InChIInChI=1S/C19H22OS/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19(20)13-14-21-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyWTVGKQANVZJPRE-UHFFFAOYSA-N
XLogP5.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one (CID 146007939) is 3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one is CCCc1ccc(-c2ccc(C(=O)CCSC)cc2)cc1.
What is the InChIKey of 3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one?
The InChIKey is WTVGKQANVZJPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22OS/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19(20)13-14-21-2/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one?
3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one has a molecular weight of 298.45 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one is sourced from PubChem (CID 146007939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).