1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one

C14H19ClOS — CID 107752486

IUPAC1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one
SMILESCCCCCSC(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClOS/c1-3-4-5-9-17-11(2)14(16)12-7-6-8-13(15)10-12/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyOWOYLJYIJAKGMB-UHFFFAOYSA-N
MW270.82 g/mol
LogP4.83
Rot. Bonds7

About 1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one

1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one (PubChem CID 107752486) has the molecular formula C14H19ClOS and a molecular weight of 270.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one
PubChem CID107752486
Molecular FormulaC14H19ClOS
Molecular Weight270.82 g/mol
Exact Mass270.08
IUPAC Name1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one
SMILESCCCCCSC(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClOS/c1-3-4-5-9-17-11(2)14(16)12-7-6-8-13(15)10-12/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyOWOYLJYIJAKGMB-UHFFFAOYSA-N
XLogP4.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.82
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one
CID 66127885
1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one
CID 63855396
methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
CID 43414133
1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one
CID 66139296
decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate
CID 175282316
1-(3-chlorophenyl)-2-hydroxypentan-1-one
CID 67470935
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
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
octyl 3-chlorobenzoate
CID 527808
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
CID 4035990
1-(3-chlorophenyl)-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 43232367

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one (CID 107752486) is 1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one is CCCCCSC(C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one?
The InChIKey is OWOYLJYIJAKGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClOS/c1-3-4-5-9-17-11(2)14(16)12-7-6-8-13(15)10-12/h6-8,10-11H,3-5,9H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one?
1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one has a molecular weight of 270.82 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one is sourced from PubChem (CID 107752486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).