1-(4-propan-2-ylsulfanylphenyl)pentan-1-one

C14H20OS — CID 82164783

IUPAC1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
SMILESCCCCC(=O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C14H20OS/c1-4-5-6-14(15)12-7-9-13(10-8-12)16-11(2)3/h7-11H,4-6H2,1-3H3
InChIKeySUNXSTQGNJNQHV-UHFFFAOYSA-N
MW236.38 g/mol
LogP4.56
Rot. Bonds6

About 1-(4-propan-2-ylsulfanylphenyl)pentan-1-one

1-(4-propan-2-ylsulfanylphenyl)pentan-1-one (PubChem CID 82164783) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-(4-propan-2-ylsulfanylphenyl)pentan-1-one.

Molecular Properties

Compound Name1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
PubChem CID82164783
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
SMILESCCCCC(=O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C14H20OS/c1-4-5-6-14(15)12-7-9-13(10-8-12)16-11(2)3/h7-11H,4-6H2,1-3H3
InChIKeySUNXSTQGNJNQHV-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(4-pentanoylphenyl)sulfanylbutanoate
CID 82164770
propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate
CID 82164765
2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone
CID 96672644
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827
1-(4-bromophenyl)pentan-1-one;2-fluoropropane
CID 143849337
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743
2-(4-pentanoylphenyl)sulfanylbenzoic acid
CID 125468389
1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one
CID 82052815
1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one
CID 118530705
propyl 2-(4-butanoylphenyl)sulfanylpropanoate
CID 82164649

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylsulfanylphenyl)pentan-1-one?
The IUPAC name of 1-(4-propan-2-ylsulfanylphenyl)pentan-1-one (CID 82164783) is 1-(4-propan-2-ylsulfanylphenyl)pentan-1-one.
What is the SMILES notation for 1-(4-propan-2-ylsulfanylphenyl)pentan-1-one?
The canonical SMILES for 1-(4-propan-2-ylsulfanylphenyl)pentan-1-one is CCCCC(=O)c1ccc(SC(C)C)cc1.
What is the InChIKey of 1-(4-propan-2-ylsulfanylphenyl)pentan-1-one?
The InChIKey is SUNXSTQGNJNQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-4-5-6-14(15)12-7-9-13(10-8-12)16-11(2)3/h7-11H,4-6H2,1-3H3.
What are the key properties of 1-(4-propan-2-ylsulfanylphenyl)pentan-1-one?
1-(4-propan-2-ylsulfanylphenyl)pentan-1-one has a molecular weight of 236.38 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylsulfanylphenyl)pentan-1-one is sourced from PubChem (CID 82164783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).