3-phenylsulfanylhexan-2-one

C12H16OS — CID 11117277

IUPAC3-phenylsulfanylhexan-2-one
SMILESCCCC(Sc1ccccc1)C(C)=O
InChIInChI=1S/C12H16OS/c1-3-7-12(10(2)13)14-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3
InChIKeyKSHOMMWJGYYIPD-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.54
Rot. Bonds5

About 3-phenylsulfanylhexan-2-one

3-phenylsulfanylhexan-2-one (PubChem CID 11117277) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-phenylsulfanylhexan-2-one.

Molecular Properties

Compound Name3-phenylsulfanylhexan-2-one
PubChem CID11117277
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name3-phenylsulfanylhexan-2-one
SMILESCCCC(Sc1ccccc1)C(C)=O
InChIInChI=1S/C12H16OS/c1-3-7-12(10(2)13)14-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3
InChIKeyKSHOMMWJGYYIPD-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

2-phenylsulfanylheptanoic acid
CID 57359587
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-phenylsulfanyltetradecanoic acid
CID 15555175
methyl 2-phenylsulfanylhexanoate
CID 12957041
1-ethoxy-1-phenylsulfanylpropan-2-one
CID 12622843
2-methylidene-3-phenylsulfanylpentanoic acid
CID 175127890
3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid
CID 83038475
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
2-(1-carboxybutylsulfanyl)benzoic acid
CID 71364453
(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
CID 10682384
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylhexan-2-one?
The IUPAC name of 3-phenylsulfanylhexan-2-one (CID 11117277) is 3-phenylsulfanylhexan-2-one.
What is the SMILES notation for 3-phenylsulfanylhexan-2-one?
The canonical SMILES for 3-phenylsulfanylhexan-2-one is CCCC(Sc1ccccc1)C(C)=O.
What is the InChIKey of 3-phenylsulfanylhexan-2-one?
The InChIKey is KSHOMMWJGYYIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-3-7-12(10(2)13)14-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3.
What are the key properties of 3-phenylsulfanylhexan-2-one?
3-phenylsulfanylhexan-2-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 3-phenylsulfanylhexan-2-one is sourced from PubChem (CID 11117277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).