6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one

C13H17ClO2S — CID 106808641

IUPAC6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one
SMILESCCC(=O)CCCS(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H17ClO2S/c1-2-12(15)7-5-9-17(16)10-11-6-3-4-8-13(11)14/h3-4,6,8H,2,5,7,9-10H2,1H3
InChIKeyIXMJLNAKXPFTRM-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.35
Rot. Bonds7

About 6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one

6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one (PubChem CID 106808641) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one
PubChem CID106808641
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one
SMILESCCC(=O)CCCS(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H17ClO2S/c1-2-12(15)7-5-9-17(16)10-11-6-3-4-8-13(11)14/h3-4,6,8H,2,5,7,9-10H2,1H3
InChIKeyIXMJLNAKXPFTRM-UHFFFAOYSA-N
XLogP3.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine
CID 103291326
3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine
CID 103290393
3-[(2-chlorophenyl)methylsulfinyl]-1-(4-fluorophenyl)propan-1-one
CID 103291170
6-[(2-chlorophenyl)methylsulfinyl]-N-methylhexan-2-amine
CID 103290309
1-(2-chlorophenyl)decan-2-one
CID 63409482
2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline
CID 103289261
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
CID 103289225
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
6-(2-chlorophenyl)sulfonylhexan-3-one
CID 106807675
2-chloro-6-(2-oxobutyl)benzoic acid
CID 123235479
1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene
CID 95329943
2-[(2-chlorophenyl)methylsulfinyl]-1-cyclohexylethanone
CID 103291169

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one?
The IUPAC name of 6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one (CID 106808641) is 6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one.
What is the SMILES notation for 6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one?
The canonical SMILES for 6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one is CCC(=O)CCCS(=O)Cc1ccccc1Cl.
What is the InChIKey of 6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one?
The InChIKey is IXMJLNAKXPFTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-2-12(15)7-5-9-17(16)10-11-6-3-4-8-13(11)14/h3-4,6,8H,2,5,7,9-10H2,1H3.
What are the key properties of 6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one?
6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one has a molecular weight of 272.80 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one is sourced from PubChem (CID 106808641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).