1-(3-chloro-4-pentylsulfanylphenyl)ethanone

C13H17ClOS — CID 107750428

IUPAC1-(3-chloro-4-pentylsulfanylphenyl)ethanone
SMILESCCCCCSc1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C13H17ClOS/c1-3-4-5-8-16-13-7-6-11(10(2)15)9-12(13)14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyXPVVUVNPUWBEJW-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.82
Rot. Bonds6

About 1-(3-chloro-4-pentylsulfanylphenyl)ethanone

1-(3-chloro-4-pentylsulfanylphenyl)ethanone (PubChem CID 107750428) has the molecular formula C13H17ClOS and a molecular weight of 256.80 g/mol. Its IUPAC name is 1-(3-chloro-4-pentylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-pentylsulfanylphenyl)ethanone
PubChem CID107750428
Molecular FormulaC13H17ClOS
Molecular Weight256.80 g/mol
Exact Mass256.07
IUPAC Name1-(3-chloro-4-pentylsulfanylphenyl)ethanone
SMILESCCCCCSc1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C13H17ClOS/c1-3-4-5-8-16-13-7-6-11(10(2)15)9-12(13)14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyXPVVUVNPUWBEJW-UHFFFAOYSA-N
XLogP4.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 54.82
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

(3-chloro-4-pentylsulfanylphenyl)methanol
CID 107762038
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457
1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780
1-(4-butylsulfanyl-3-chlorophenyl)ethanol
CID 63835923
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
3-amino-4-pentylsulfanylbenzamide
CID 107747782
4-butylsulfanyl-3-chloroaniline
CID 43305432
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
1-(6-pentylsulfanyl-3-pyridinyl)ethanone
CID 107750422
1-(3-butylsulfanylphenyl)ethanone
CID 64663308
methyl 3-amino-4-pentylsulfanylbenzoate
CID 107752910
3-chloro-4-(2-methoxyethylsulfanyl)benzoic acid
CID 63089662

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pentylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-chloro-4-pentylsulfanylphenyl)ethanone (CID 107750428) is 1-(3-chloro-4-pentylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-pentylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-chloro-4-pentylsulfanylphenyl)ethanone is CCCCCSc1ccc(C(C)=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-pentylsulfanylphenyl)ethanone?
The InChIKey is XPVVUVNPUWBEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClOS/c1-3-4-5-8-16-13-7-6-11(10(2)15)9-12(13)14/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-pentylsulfanylphenyl)ethanone?
1-(3-chloro-4-pentylsulfanylphenyl)ethanone has a molecular weight of 256.80 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pentylsulfanylphenyl)ethanone is sourced from PubChem (CID 107750428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).