1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one

C13H17ClO2S — CID 63855396

IUPAC1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one
SMILESCOCCCSC(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClO2S/c1-10(17-8-4-7-16-2)13(15)11-5-3-6-12(14)9-11/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyBIFWOWCTHSBCLN-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.68
Rot. Bonds7

About 1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one

1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one (PubChem CID 63855396) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one
PubChem CID63855396
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one
SMILESCOCCCSC(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClO2S/c1-10(17-8-4-7-16-2)13(15)11-5-3-6-12(14)9-11/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyBIFWOWCTHSBCLN-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.68
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

1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one
CID 107752486
1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one
CID 66127885
methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
CID 43414133
1-(3-chlorophenyl)-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 43232367
1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one
CID 66139296
decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate
CID 175282316
3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285381
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145551
1-(3-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propan-1-one
CID 61220658
1-(3-chlorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413967
3-chloro-N-propan-2-ylbenzamide
CID 669184

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one (CID 63855396) is 1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one is COCCCSC(C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one?
The InChIKey is BIFWOWCTHSBCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-10(17-8-4-7-16-2)13(15)11-5-3-6-12(14)9-11/h3,5-6,9-10H,4,7-8H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one?
1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one has a molecular weight of 272.80 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one is sourced from PubChem (CID 63855396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).