5-phenylsulfanylhexan-3-one

C12H16OS — CID 11275800

IUPAC5-phenylsulfanylhexan-3-one
SMILESCCC(=O)CC(C)Sc1ccccc1
InChIInChI=1S/C12H16OS/c1-3-11(13)9-10(2)14-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3
InChIKeyQYYMMOIUXNZHRR-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.54
Rot. Bonds5

About 5-phenylsulfanylhexan-3-one

5-phenylsulfanylhexan-3-one (PubChem CID 11275800) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 5-phenylsulfanylhexan-3-one.

Molecular Properties

Compound Name5-phenylsulfanylhexan-3-one
PubChem CID11275800
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name5-phenylsulfanylhexan-3-one
SMILESCCC(=O)CC(C)Sc1ccccc1
InChIInChI=1S/C12H16OS/c1-3-11(13)9-10(2)14-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3
InChIKeyQYYMMOIUXNZHRR-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-phenylsulfanylbutanoate
CID 10750953
3-phenylsulfanylbutanehydrazide
CID 63582257
methyl 2-oxo-4-phenylsulfanylpentanoate
CID 10889971
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
2-phenylsulfanylpropyl acetate
CID 15563434
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
3-phenylsulfanylbutanimidamide
CID 60915236
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
CID 21236581
3-hydroxy-4-phenylsulfanylpentanoic acid
CID 142656937
5-anilinohexan-3-one
CID 10397682
2-methylsulfanyl-N-(2-phenylsulfanylpropyl)propanamide
CID 71994113

Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanylhexan-3-one?
The IUPAC name of 5-phenylsulfanylhexan-3-one (CID 11275800) is 5-phenylsulfanylhexan-3-one.
What is the SMILES notation for 5-phenylsulfanylhexan-3-one?
The canonical SMILES for 5-phenylsulfanylhexan-3-one is CCC(=O)CC(C)Sc1ccccc1.
What is the InChIKey of 5-phenylsulfanylhexan-3-one?
The InChIKey is QYYMMOIUXNZHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-3-11(13)9-10(2)14-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 5-phenylsulfanylhexan-3-one?
5-phenylsulfanylhexan-3-one has a molecular weight of 208.33 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanylhexan-3-one is sourced from PubChem (CID 11275800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).