1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone

C12H13ClOS — CID 84702269

IUPAC1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2CCSC2)c(Cl)c1
InChIInChI=1S/C12H13ClOS/c1-8(14)9-2-3-11(12(13)6-9)10-4-5-15-7-10/h2-3,6,10H,4-5,7H2,1H3
InChIKeyVDZOIQFIRXJGGU-UHFFFAOYSA-N
MW240.75 g/mol
LogP3.76
Rot. Bonds2

About 1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone

1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone (PubChem CID 84702269) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is 1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone
PubChem CID84702269
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2CCSC2)c(Cl)c1
InChIInChI=1S/C12H13ClOS/c1-8(14)9-2-3-11(12(13)6-9)10-4-5-15-7-10/h2-3,6,10H,4-5,7H2,1H3
InChIKeyVDZOIQFIRXJGGU-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(thiolan-3-yl)phenyl]ethanone
CID 84779240
2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
CID 117395485
2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine
CID 117393100
2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol
CID 117358971
1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
CID 117395491
1-[4-(thian-3-yl)phenyl]ethanone
CID 105476773
2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid
CID 117322520
1-[3-(thietan-3-yl)phenyl]ethanone
CID 84664307
3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117497938
[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine
CID 117452868
2-chloro-1-cyclohexyl-4-prop-1-en-2-ylbenzene
CID 154158818
[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine
CID 117494593

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone (CID 84702269) is 1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone is CC(=O)c1ccc(C2CCSC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone?
The InChIKey is VDZOIQFIRXJGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClOS/c1-8(14)9-2-3-11(12(13)6-9)10-4-5-15-7-10/h2-3,6,10H,4-5,7H2,1H3.
What are the key properties of 1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone?
1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone has a molecular weight of 240.75 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone is sourced from PubChem (CID 84702269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).