6-(3-methoxyphenyl)sulfanylhexan-3-one

C13H18O2S — CID 104623576

IUPAC6-(3-methoxyphenyl)sulfanylhexan-3-one
SMILESCCC(=O)CCCSc1cccc(OC)c1
InChIInChI=1S/C13H18O2S/c1-3-11(14)6-5-9-16-13-8-4-7-12(10-13)15-2/h4,7-8,10H,3,5-6,9H2,1-2H3
InChIKeyUVEVUUZTDCPYNR-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.55
Rot. Bonds7

About 6-(3-methoxyphenyl)sulfanylhexan-3-one

6-(3-methoxyphenyl)sulfanylhexan-3-one (PubChem CID 104623576) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)sulfanylhexan-3-one.

Molecular Properties

Compound Name6-(3-methoxyphenyl)sulfanylhexan-3-one
PubChem CID104623576
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name6-(3-methoxyphenyl)sulfanylhexan-3-one
SMILESCCC(=O)CCCSc1cccc(OC)c1
InChIInChI=1S/C13H18O2S/c1-3-11(14)6-5-9-16-13-8-4-7-12(10-13)15-2/h4,7-8,10H,3,5-6,9H2,1-2H3
InChIKeyUVEVUUZTDCPYNR-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-methoxyphenyl)sulfanylpentanehydrazide
CID 63580608
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
6-[(3-methoxyphenyl)methoxy]hexan-3-one
CID 106801987
N-ethyl-3-(3-methoxyphenyl)sulfanylpropan-1-amine
CID 61385948
3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate
CID 102166048
3-(3-methoxyphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 47154225
2-ethyl-2-(ethylamino)-5-(3-methoxyphenyl)sulfanylpentan-1-ol
CID 106810884
3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine
CID 61385968
6-pyridin-4-ylsulfanylhexan-3-one
CID 104623642
6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one
CID 104623542
4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid
CID 159319710
6-(4-propan-2-ylphenyl)sulfanylhexan-3-one
CID 106802206

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)sulfanylhexan-3-one?
The IUPAC name of 6-(3-methoxyphenyl)sulfanylhexan-3-one (CID 104623576) is 6-(3-methoxyphenyl)sulfanylhexan-3-one.
What is the SMILES notation for 6-(3-methoxyphenyl)sulfanylhexan-3-one?
The canonical SMILES for 6-(3-methoxyphenyl)sulfanylhexan-3-one is CCC(=O)CCCSc1cccc(OC)c1.
What is the InChIKey of 6-(3-methoxyphenyl)sulfanylhexan-3-one?
The InChIKey is UVEVUUZTDCPYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-11(14)6-5-9-16-13-8-4-7-12(10-13)15-2/h4,7-8,10H,3,5-6,9H2,1-2H3.
What are the key properties of 6-(3-methoxyphenyl)sulfanylhexan-3-one?
6-(3-methoxyphenyl)sulfanylhexan-3-one has a molecular weight of 238.35 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)sulfanylhexan-3-one is sourced from PubChem (CID 104623576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).